Natural Product: ENC004063

NPs Basic Information

Download MOL File
Name
Divirensol H
Molecular Formula C32H49ClO12
IUPAC Name*
(E)-3-[(1S,3S,6R)-3-[[(E)-3-[(1S,2S,3S,6R)-3-(chloromethyl)-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoic acid
SMILES
CC(C)[C@H]1CC[C@]([C@H]([C@@H]1/C=C(\CO)/C(=O)OC[C@@]2(CC[C@@H]([C@H](C2C(=O)OC)/C=C(\CO)/C(=O)O)C(C)C)O)C(=O)OC)(CCl)O
InChI
InChI=1S/C32H49ClO12/c1-17(2)21-7-9-31(41,15-33)25(29(39)43-5)24(21)12-20(14-35)28(38)45-16-32(42)10-8-22(18(3)4)23(26(32)30(40)44-6)11-19(13-34)27(36)37/h11-12,17-18,21-26,34-35,41-42H,7-10,13-16H2,1-6H3,(H,36,37)/b19-11+,20-12+/t21-,22-,23-,24-,25-,26?,31-,32-/m1/s1
InChIKey
KXSAYNFUSAEKGT-ILYLSRCFSA-N
Synonyms
Divirensol H
CAS NA
PubChem CID 146682775
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: 661.2 ALogp: 2.9
HBD: 5 HBA: 12
Rotatable Bonds: 16 Lipinski's rule of five: Rejected
Polar Surface Area: 197.0 Aromatic Rings: 2
Heavy Atoms: 45 QED Weighted: 0.084

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.522 MDCK Permeability: 0.00011534
Pgp-inhibitor: 0.006 Pgp-substrate: 0.861
Human Intestinal Absorption (HIA): 0.259 20% Bioavailability (F20%): 0.977
30% Bioavailability (F30%): 0.989

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.349 Plasma Protein Binding (PPB): 64.26%
Volume Distribution (VD): 0.517 Fu: 23.02%

ADMET: Metabolism

CYP1A2-inhibitor: 0.007 CYP1A2-substrate: 0.479
CYP2C19-inhibitor: 0.014 CYP2C19-substrate: 0.551
CYP2C9-inhibitor: 0.012 CYP2C9-substrate: 0.01
CYP2D6-inhibitor: 0.001 CYP2D6-substrate: 0.013
CYP3A4-inhibitor: 0.764 CYP3A4-substrate: 0.851

ADMET: Excretion

Clearance (CL): 5.827 Half-life (T1/2): 0.473

ADMET: Toxicity

hERG Blockers: 0.023 Human Hepatotoxicity (H-HT): 0.204
Drug-inuced Liver Injury (DILI): 0.585 AMES Toxicity: 0.178
Rat Oral Acute Toxicity: 0.01 Maximum Recommended Daily Dose: 0.952
Skin Sensitization: 0.743 Carcinogencity: 0.246
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.851
*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
ENC004011 0.487 D0X7XG 0.218
ENC004003 0.431 D0AT8C 0.206
ENC003589 0.421 D0D0SH 0.202
ENC003999 0.405 D03KYG 0.195
ENC004002 0.369 D09IEE 0.194
ENC004012 0.367 D05RXI 0.191
ENC004921 0.306 D0M4WA 0.189
ENC005682 0.297 D0X2LV 0.184
ENC005681 0.270 D0X6GN 0.183
ENC004062 0.253 D0T5XN 0.183
*Note: the compound similarity was calculated by RDKIT.