Natural Product: ENC003489

NPs Basic Information

Download MOL File
Name
Anhydrocochlioquinone A
Molecular Formula C30H42O7
IUPAC Name*
[(2S,3R,4S)-2-[(3R,4aR,6S,12bR)-3-(2-hydroxypropan-2-yl)-6,12b-dimethyl-8,11-dioxo-2,3,4a,5,6,6a-hexahydro-1H-pyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate
SMILES
CC[C@H](C)[C@H]([C@@H](C)C1=CC(=O)C2=C(C1=O)OC3[C@H](C[C@@H]4[C@@](C3=C2)(CC[C@@H](O4)C(C)(C)O)C)C)OC(=O)C
InChI
InChI=1S/C30H42O7/c1-9-15(2)26(35-18(5)31)17(4)19-14-22(32)20-13-21-27(37-28(20)25(19)33)16(3)12-24-30(21,8)11-10-23(36-24)29(6,7)34/h13-17,23-24,26-27,34H,9-12H2,1-8H3/t15-,16-,17-,23+,24+,26+,27?,30+/m0/s1
InChIKey
CBLRPZZCLBREIA-YYRMTXNWSA-N
Synonyms
Anhydrocochlioquinone A; CHEBI:182181; [(2S,3R,4S)-2-[(3R,4aR,6S,12bR)-3-(2-hydroxypropan-2-yl)-6,12b-dimethyl-8,11-dioxo-2,3,4a,5,6,6a-hexahydro-1H-pyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate
CAS NA
PubChem CID 134723194
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyrans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Pyrans

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: 514.6 ALogp: 4.3
HBD: 1 HBA: 7
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 99.1 Aromatic Rings: 4
Heavy Atoms: 37 QED Weighted: 0.39

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.022 MDCK Permeability: 0.00002350
Pgp-inhibitor: 0.728 Pgp-substrate: 0.993
Human Intestinal Absorption (HIA): 0.39 20% Bioavailability (F20%): 0.933
30% Bioavailability (F30%): 0.992

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.769 Plasma Protein Binding (PPB): 97.74%
Volume Distribution (VD): 1.704 Fu: 3.62%

ADMET: Metabolism

CYP1A2-inhibitor: 0.054 CYP1A2-substrate: 0.084
CYP2C19-inhibitor: 0.033 CYP2C19-substrate: 0.502
CYP2C9-inhibitor: 0.22 CYP2C9-substrate: 0.327
CYP2D6-inhibitor: 0.053 CYP2D6-substrate: 0.073
CYP3A4-inhibitor: 0.765 CYP3A4-substrate: 0.792

ADMET: Excretion

Clearance (CL): 2.439 Half-life (T1/2): 0.631

ADMET: Toxicity

hERG Blockers: 0.003 Human Hepatotoxicity (H-HT): 0.048
Drug-inuced Liver Injury (DILI): 0.395 AMES Toxicity: 0.013
Rat Oral Acute Toxicity: 0.978 Maximum Recommended Daily Dose: 0.975
Skin Sensitization: 0.731 Carcinogencity: 0.051
Eye Corrosion: 0.003 Eye Irritation: 0.38
Respiratory Toxicity: 0.94
*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
ENC004573 0.633 D02IQY 0.232
ENC000943 0.613 D09WYX 0.230
ENC005797 0.532 D0F7NQ 0.224
ENC004571 0.522 D0K7LU 0.223
ENC004251 0.481 D08BDT 0.223
ENC001862 0.471 D0W2EK 0.222
ENC004572 0.467 D03ZZK 0.222
ENC002182 0.467 D04SFH 0.219
ENC002674 0.455 D0I2SD 0.219
ENC004570 0.454 D0H0ND 0.215
*Note: the compound similarity was calculated by RDKIT.