Natural Product: ENC001077

NPs Basic Information

Download MOL File
Name
Carotol
Molecular Formula C15H26O
IUPAC Name*
(3R,3aS,8aR)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-3a-ol
SMILES
CC1=CC[C@]2(CC[C@@H]([C@]2(CC1)O)C(C)C)C
InChI
InChI=1S/C15H26O/c1-11(2)13-7-9-14(4)8-5-12(3)6-10-15(13,14)16/h5,11,13,16H,6-10H2,1-4H3/t13-,14+,15+/m1/s1
InChIKey
XZYQCFABZDVOPN-ILXRZTDVSA-N
Synonyms
Carotol; 465-28-1; (+)-Carotol; (+)-8-Daucen-5-ol; NT5C9M36DE; Carotol, (+)-; UNII-NT5C9M36DE; CAROTOL [MI]; CHEBI:3431; SCHEMBL6514107; DTXSID101318114; ZINC1729384; LMPR0103550001; (3R,3aS,8aR)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-3a-ol; 3aalpha(1H)-Azulenol, 2,3,4,5,8,8a-hexahydro-3alpha-isopropyl-6,8aalpha-dimethyl-, (+)-; C09628; Q5045553; (3R,3AS,8AR)-2,3,4,5,8,8A-HEXAHYDRO-6,8A-DIMETHYL-3-(1-METHYLETHYL)-3A(1H)-AZULENOL; 3A(1H)-AZULENOL, 2,3,4,5,8,8A-HEXAHYDRO-6,8A-DIMETHYL-3-(1-METHYLETHYL)-, (3R,3AS,8AR)-; 3a(1H)-Azulenol, 2,3,4,5,8,8a-hexahydro-6,8a-dimethyl-3-(1-methylethyl)-, (3R-(3alpha,3aalpha,8aalpha))-
CAS 465-28-1
PubChem CID 442347
ChEMBL ID NA
*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: 3.6
HBD: 1 HBA: 1
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.644

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.399 MDCK Permeability: 0.00002230
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.642
30% Bioavailability (F30%): 0.568

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.098 Plasma Protein Binding (PPB): 96.67%
Volume Distribution (VD): 1.617 Fu: 3.09%

ADMET: Metabolism

CYP1A2-inhibitor: 0.514 CYP1A2-substrate: 0.39
CYP2C19-inhibitor: 0.399 CYP2C19-substrate: 0.9
CYP2C9-inhibitor: 0.375 CYP2C9-substrate: 0.398
CYP2D6-inhibitor: 0.041 CYP2D6-substrate: 0.2
CYP3A4-inhibitor: 0.263 CYP3A4-substrate: 0.513

ADMET: Excretion

Clearance (CL): 11.771 Half-life (T1/2): 0.168

ADMET: Toxicity

hERG Blockers: 0.04 Human Hepatotoxicity (H-HT): 0.1
Drug-inuced Liver Injury (DILI): 0.041 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.028 Maximum Recommended Daily Dose: 0.026
Skin Sensitization: 0.626 Carcinogencity: 0.327
Eye Corrosion: 0.719 Eye Irritation: 0.938
Respiratory Toxicity: 0.076
*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
ENC000388 0.469 D01CKY 0.258
ENC001637 0.469 D07QKN 0.250
ENC003268 0.443 D04GJN 0.247
ENC005115 0.406 D0SC8F 0.241
ENC001824 0.400 D0Z1XD 0.238
ENC001135 0.400 D0Y7LD 0.235
ENC003502 0.392 D0I2SD 0.233
ENC002017 0.387 D04ATM 0.231
ENC000588 0.377 D0K0EK 0.229
ENC001813 0.377 D0L2LS 0.227
*Note: the compound similarity was calculated by RDKIT.