Natural Product: ENC003999

NPs Basic Information

Download MOL File
Name
Divirensol D
Molecular Formula C29H42O9
IUPAC Name*
(5aS,6R,9S,9aS)-9-hydroxy-9-[[2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid
SMILES
CC(C)[C@H]1CCC(=C[C@@H]1C=C(CO)C(=O)OC[C@@]2(CC[C@@H]([C@@H]3[C@@H]2C(=O)OCC(=C3)C(=O)O)C(C)C)O)CO
InChI
InChI=1S/C29H42O9/c1-16(2)22-6-5-18(12-30)9-19(22)10-20(13-31)27(34)38-15-29(36)8-7-23(17(3)4)24-11-21(26(32)33)14-37-28(35)25(24)29/h9-11,16-17,19,22-25,30-31,36H,5-8,12-15H2,1-4H3,(H,32,33)/t19-,22-,23-,24-,25-,29-/m1/s1
InChIKey
RCOCBDNPQGVEDL-JSWYNFOLSA-N
Synonyms
Divirensol D
CAS NA
PubChem CID 145720752
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: Terpene lactones
          • Direct Parent: Terpene lactones

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: 534.6 ALogp: 2.3
HBD: 4 HBA: 9
Rotatable Bonds: 10 Lipinski's rule of five: Rejected
Polar Surface Area: 151.0 Aromatic Rings: 3
Heavy Atoms: 38 QED Weighted: 0.198

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.712 MDCK Permeability: 0.00003870
Pgp-inhibitor: 0.005 Pgp-substrate: 0.067
Human Intestinal Absorption (HIA): 0.049 20% Bioavailability (F20%): 0.98
30% Bioavailability (F30%): 0.602

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.087 Plasma Protein Binding (PPB): 88.22%
Volume Distribution (VD): 0.6 Fu: 5.10%

ADMET: Metabolism

CYP1A2-inhibitor: 0.011 CYP1A2-substrate: 0.065
CYP2C19-inhibitor: 0.012 CYP2C19-substrate: 0.203
CYP2C9-inhibitor: 0.019 CYP2C9-substrate: 0.076
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.069
CYP3A4-inhibitor: 0.165 CYP3A4-substrate: 0.34

ADMET: Excretion

Clearance (CL): 6.189 Half-life (T1/2): 0.537

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.677
Drug-inuced Liver Injury (DILI): 0.814 AMES Toxicity: 0.017
Rat Oral Acute Toxicity: 0.041 Maximum Recommended Daily Dose: 0.928
Skin Sensitization: 0.5 Carcinogencity: 0.713
Eye Corrosion: 0.003 Eye Irritation: 0.03
Respiratory Toxicity: 0.515
*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
ENC004002 0.562 D0V2JK 0.238
ENC004012 0.526 D0IL7L 0.234
ENC004011 0.514 D05RXI 0.233
ENC004919 0.465 D0X4RS 0.230
ENC002569 0.425 D09IEE 0.228
ENC003998 0.420 D0D1SG 0.225
ENC004063 0.405 D0IX6I 0.225
ENC004921 0.359 D02CNR 0.224
ENC003589 0.358 D0I5DS 0.222
ENC004062 0.358 D04GJN 0.221
*Note: the compound similarity was calculated by RDKIT.