Natural Product: ENC001096

NPs Basic Information

Download MOL File
Name
trans,trans-Farnesol
Molecular Formula C15H26O
IUPAC Name*
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
SMILES
CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)C
InChI
InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+
InChIKey
CRDAMVZIKSXKFV-YFVJMOTDSA-N
Synonyms
farnesol; trans,trans-Farnesol; 106-28-5; (E,E)-Farnesol; (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol; 4602-84-0; trans-Farnesol; (2E,6E)-Farnesol; 2-trans,6-trans-Farnesol; All-trans-Farnesol; Farnesyl alcohol; 3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol; Inhibitor A2; FCI 119a; 2,6-Di-trans-Farnesol; (E)-farnesol; 2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-; (2-trans,6-trans)-farnesol; HSDB 445; 2,6,10-dodecatrien-1-ol, 3,7,11-trimethyl-, (2E,6E)-; 2E,6E-farnesol; 3,7,11-Trimethyl-2,6,10-dodecatrienol; 3,7,11-trimethyldodeca-2,6,10-trien-1-ol; Floral Green; CHEBI:16619; X23PI60R17; (2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol; 2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-, (E,E)-; Farnesol 97+% FCC; MFCD00002918; FEMA No. 2478; Trimethyl dodecatrienol; EINECS 225-004-1; UNII-EB41QIU6JL; NSC 60597; EPA Pesticide Chemical Code 128911; transfarnesol; Nikkosome; UNII-X23PI60R17; trans- farnesol; AI3-44561; .beta.-Farnesol; E,E-farnesol; all-trans farnesol; (E,E)farnesol; FOF; trans,trans farnesol; Farnesol (6CI); (E,E,)-farnesol; Farnesol, 95%; (2Z,6Z)-Farnesol; ALL-E-FARNESOL; Farnesol (2E,6E); Farnesol, (E,E)-; Farnesol, trans, trans; ST072172; 2E,6E-Farnesyl alcohol; FARNESOL (TRANS); Spectrum5_002027; trans,trans-alpha-farnesol; EB41QIU6JL; DSSTox_CID_12389; DSSTox_RID_78934; trans,trans-Farnesol, 96%; trans,trans-Farnesol, 97%; DSSTox_GSID_32389; SCHEMBL58068; 2-trans-S-6-trans-farnesol; BSPBio_002660; Farnesol, analytical standard; CHEMBL25308; SPECTRUM1501022; (E)-.BETA.-FARNESOL; (E,E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol; DTXSID2040789; BDBM11021; CHEBI:26199; CHEBI:28600; FARNESOL, (2E,6E)-; HY-Y0248A; trans,trans-3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol; AMY33538; BCP22704; ZINC1532860; Tox21_302034; AC-422; BBL027412; CCG-38862; s4941; STL372743; AKOS004907430; LMPR0103010001; NCGC00095654-01; NCGC00095654-02; NCGC00095654-03; NCGC00095654-04; NCGC00095654-05; NCGC00255293-01; trans,trans-Farnesol, analytical standard; AS-16107; LS-14447; CAS-4602-84-0; FARNESOL TRANS,TRANS-FARNESOL [MI]; CS-0031456; FEMA NO. 2478, (2E,6E)-; T0608; 06F285; C01126; EN300-1692687; A801411; Q420449; Q-201851; W-109985; BRD-K24656285-001-01-0; (2E, 6E)-3,7,11-trimethyl2,6,10-dodecatrien-1-ol; (E,E,)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol; F1905-7040; Z2315575130; (2E,6E)-3,7,11-trimethyl-dodeca-2,6,10-trien-1-ol; (E,E)-3,7,11-TRIMETHYL-2,6,10-DODECATNEN-1-OL; 2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl- (8CI,9CI); A2865747-EC66-4B9C-A593-0A066A438904; (2-trans,6-trans)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol; 3,7,11-TRIMETHYLDODECA-2-TRANS,6-TRANS,10-TRIEN-1-OL; trans,trans-3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol, (E,E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol
CAS 4602-84-0
PubChem CID 445070
ChEMBL ID CHEMBL25308
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Sesquiterpenoids

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 222.37 ALogp: 4.8
HBD: 1 HBA: 1
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 0
Heavy Atoms: 16 QED Weighted: 0.606

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.481 MDCK Permeability: 0.00002580
Pgp-inhibitor: 0.551 Pgp-substrate: 0.011
Human Intestinal Absorption (HIA): 0.025 20% Bioavailability (F20%): 0.738
30% Bioavailability (F30%): 0.482

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.963 Plasma Protein Binding (PPB): 97.06%
Volume Distribution (VD): 2.2 Fu: 3.03%

ADMET: Metabolism

CYP1A2-inhibitor: 0.682 CYP1A2-substrate: 0.246
CYP2C19-inhibitor: 0.186 CYP2C19-substrate: 0.118
CYP2C9-inhibitor: 0.176 CYP2C9-substrate: 0.854
CYP2D6-inhibitor: 0.304 CYP2D6-substrate: 0.164
CYP3A4-inhibitor: 0.094 CYP3A4-substrate: 0.187

ADMET: Excretion

Clearance (CL): 8.362 Half-life (T1/2): 0.67

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.701
Drug-inuced Liver Injury (DILI): 0.012 AMES Toxicity: 0.001
Rat Oral Acute Toxicity: 0.002 Maximum Recommended Daily Dose: 0.486
Skin Sensitization: 0.967 Carcinogencity: 0.028
Eye Corrosion: 0.371 Eye Irritation: 0.964
Respiratory Toxicity: 0.011
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC001462 1.000 D05XQE 0.717
ENC002413 0.686 D09XWD 0.543
ENC001717 0.686 D03VFL 0.476
ENC001466 0.679 D0M1PQ 0.278
ENC001464 0.679 D01ZUA 0.213
ENC001465 0.679 D0S7WX 0.205
ENC001467 0.667 D06BLQ 0.195
ENC001716 0.650 D0X7XG 0.174
ENC000314 0.545 D0UE9X 0.163
ENC001606 0.545 D04FBR 0.161
*Note: the compound similarity was calculated by RDKIT.