Natural Product: ENC000943

NPs Basic Information

Download MOL File
Name
Cochlioquinone A
Molecular Formula C30H44O8
IUPAC Name*
[(2S,3R,4S)-2-[(3R,4aR,6aR,12S,12aS,12bR)-12-hydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[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)O[C@@]3(CC[C@@H]4[C@@]([C@H]3[C@@H]2O)(CC[C@@H](O4)C(C)(C)O)C)C)OC(=O)C
InChI
InChI=1S/C30H44O8/c1-9-15(2)25(36-17(4)31)16(3)18-14-19(32)22-24(34)27-29(7)12-10-20(28(5,6)35)37-21(29)11-13-30(27,8)38-26(22)23(18)33/h14-16,20-21,24-25,27,34-35H,9-13H2,1-8H3/t15-,16-,20+,21+,24+,25+,27+,29-,30+/m0/s1
InChIKey
UWSYUCZPPVXEKW-MHUJPXPPSA-N
Synonyms
Cochlioquinone A; 32450-25-2; [(2S,3R,4S)-2-[(3R,4aR,6aR,12S,12aS,12bR)-12-hydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate; CochlioquinoneA; Coclioquinone A; CHEMBL2288168; CHEBI:177074; DTXSID501346549; BDBM50529935; ZINC85639587
CAS 32450-25-2
PubChem CID 161747
ChEMBL ID CHEMBL2288168
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Oxanes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Oxanes

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: 532.7 ALogp: 3.4
HBD: 2 HBA: 8
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 119.0 Aromatic Rings: 4
Heavy Atoms: 38 QED Weighted: 0.379

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.795 MDCK Permeability: 0.00001740
Pgp-inhibitor: 0.949 Pgp-substrate: 0.013
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.045

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.289 Plasma Protein Binding (PPB): 99.26%
Volume Distribution (VD): 0.731 Fu: 3.58%

ADMET: Metabolism

CYP1A2-inhibitor: 0.044 CYP1A2-substrate: 0.233
CYP2C19-inhibitor: 0.049 CYP2C19-substrate: 0.542
CYP2C9-inhibitor: 0.272 CYP2C9-substrate: 0.333
CYP2D6-inhibitor: 0.398 CYP2D6-substrate: 0.143
CYP3A4-inhibitor: 0.682 CYP3A4-substrate: 0.5

ADMET: Excretion

Clearance (CL): 1.991 Half-life (T1/2): 0.104

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.847
Drug-inuced Liver Injury (DILI): 0.629 AMES Toxicity: 0.041
Rat Oral Acute Toxicity: 0.897 Maximum Recommended Daily Dose: 0.807
Skin Sensitization: 0.166 Carcinogencity: 0.028
Eye Corrosion: 0.003 Eye Irritation: 0.04
Respiratory Toxicity: 0.577
*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
ENC001862 0.788 D0W5LS 0.262
ENC002674 0.780 D02CJX 0.248
ENC004571 0.717 D0Y7LD 0.243
ENC004573 0.678 D0W2EK 0.242
ENC004251 0.616 D0X4RS 0.241
ENC004572 0.613 D09WYX 0.235
ENC003489 0.613 D0X7XG 0.235
ENC002182 0.613 D04SFH 0.234
ENC004570 0.605 D0Q4SD 0.233
ENC003638 0.600 D0H2MO 0.233
*Note: the compound similarity was calculated by RDKIT.