Natural Product: ENC003665

NPs Basic Information

Download MOL File
Name
Eremofortin F
Molecular Formula C26H38O6
IUPAC Name*
[(1R,2R,7S,8aS)-8a-(hydroxymethyl)-1-methyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (4E,6E)-3,9-dihydroxy-2-methyldeca-4,6-dienoate
SMILES
C[C@H]1[C@@H](CCC2=CC(=O)[C@@H](C[C@]12CO)C(=C)C)OC(=O)C(C)C(/C=C/C=C/CC(C)O)O
InChI
InChI=1S/C26H38O6/c1-16(2)21-14-26(15-27)19(5)24(12-11-20(26)13-23(21)30)32-25(31)18(4)22(29)10-8-6-7-9-17(3)28/h6-8,10,13,17-19,21-22,24,27-29H,1,9,11-12,14-15H2,2-5H3/b7-6+,10-8+/t17?,18?,19-,21-,22?,24+,26-/m0/s1
InChIKey
LSVIDWGNANJIBB-BFBLSFCDSA-N
Synonyms
Eremofortin F
CAS NA
PubChem CID 139585727
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: Eremophilane, 8,9-secoere

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: 446.6 ALogp: 3.2
HBD: 3 HBA: 6
Rotatable Bonds: 10 Lipinski's rule of five: Accepted
Polar Surface Area: 104.0 Aromatic Rings: 2
Heavy Atoms: 32 QED Weighted: 0.28

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.543 MDCK Permeability: 0.00001080
Pgp-inhibitor: 0.003 Pgp-substrate: 0.993
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.033

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.538 Plasma Protein Binding (PPB): 77.75%
Volume Distribution (VD): 0.331 Fu: 13.99%

ADMET: Metabolism

CYP1A2-inhibitor: 0.199 CYP1A2-substrate: 0.405
CYP2C19-inhibitor: 0.104 CYP2C19-substrate: 0.879
CYP2C9-inhibitor: 0.03 CYP2C9-substrate: 0.93
CYP2D6-inhibitor: 0.327 CYP2D6-substrate: 0.667
CYP3A4-inhibitor: 0.471 CYP3A4-substrate: 0.521

ADMET: Excretion

Clearance (CL): 5.142 Half-life (T1/2): 0.491

ADMET: Toxicity

hERG Blockers: 0.03 Human Hepatotoxicity (H-HT): 0.319
Drug-inuced Liver Injury (DILI): 0.122 AMES Toxicity: 0.208
Rat Oral Acute Toxicity: 0.221 Maximum Recommended Daily Dose: 0.338
Skin Sensitization: 0.17 Carcinogencity: 0.708
Eye Corrosion: 0.003 Eye Irritation: 0.009
Respiratory Toxicity: 0.946
*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
ENC004127 0.670 D07DVK 0.229
ENC004660 0.657 D0IT2G 0.229
ENC003895 0.625 D0CW1P 0.229
ENC004128 0.513 D02RQU 0.228
ENC002230 0.437 D03SXE 0.228
ENC001526 0.365 D0CZ1Q 0.223
ENC002137 0.346 D0D1SG 0.217
ENC003292 0.336 D0KR5B 0.217
ENC003294 0.324 D0R7JT 0.214
ENC003293 0.321 D0D2TN 0.214
*Note: the compound similarity was calculated by RDKIT.