Natural Product: ENC002924

NPs Basic Information

Download MOL File
Name
2,3-didehydro-19alpha-hydroxy-14-epicochlioquinone B
Molecular Formula C28H38O7
IUPAC Name*
(1S,3R,4aR,6aS,12aR,12bS)-1-hydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-9-[(E,2S)-4-methyl-3-oxohex-4-en-2-yl]-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthene-8,11-dione
SMILES
C/C=C(\C)/C(=O)[C@@H](C)C1=CC(=O)C2=C(C1=O)O[C@]3(CC[C@@H]4[C@@]([C@H]3C2)([C@H](C[C@@H](O4)C(C)(C)O)O)C)C
InChI
InChI=1S/C28H38O7/c1-8-14(2)23(31)15(3)16-11-18(29)17-12-19-27(6,35-25(17)24(16)32)10-9-21-28(19,7)20(30)13-22(34-21)26(4,5)33/h8,11,15,19-22,30,33H,9-10,12-13H2,1-7H3/b14-8+/t15-,19-,20-,21+,22+,27-,28-/m0/s1
InChIKey
GWQYUHGJJNBHJP-RLGURTFRSA-N
Synonyms
2,3-didehydro-19alpha-hydroxy-14-epicochlioquinone B
CAS NA
PubChem CID 71471741
ChEMBL ID NA
*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: 486.6 ALogp: 2.7
HBD: 2 HBA: 7
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 110.0 Aromatic Rings: 4
Heavy Atoms: 35 QED Weighted: 0.454

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.841 MDCK Permeability: 0.00001250
Pgp-inhibitor: 0.021 Pgp-substrate: 0.24
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.361 Plasma Protein Binding (PPB): 91.21%
Volume Distribution (VD): 1.579 Fu: 9.71%

ADMET: Metabolism

CYP1A2-inhibitor: 0.424 CYP1A2-substrate: 0.716
CYP2C19-inhibitor: 0.033 CYP2C19-substrate: 0.547
CYP2C9-inhibitor: 0.14 CYP2C9-substrate: 0.205
CYP2D6-inhibitor: 0.568 CYP2D6-substrate: 0.124
CYP3A4-inhibitor: 0.457 CYP3A4-substrate: 0.487

ADMET: Excretion

Clearance (CL): 9.196 Half-life (T1/2): 0.676

ADMET: Toxicity

hERG Blockers: 0.274 Human Hepatotoxicity (H-HT): 0.497
Drug-inuced Liver Injury (DILI): 0.031 AMES Toxicity: 0.029
Rat Oral Acute Toxicity: 0.235 Maximum Recommended Daily Dose: 0.956
Skin Sensitization: 0.69 Carcinogencity: 0.071
Eye Corrosion: 0.003 Eye Irritation: 0.028
Respiratory Toxicity: 0.961
*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
ENC003007 0.788 D0W2EK 0.290
ENC003011 0.786 D0P0HT 0.250
ENC003638 0.614 D0E9KA 0.250
ENC004572 0.613 D0F7NQ 0.242
ENC002182 0.613 D08BDT 0.240
ENC001862 0.540 D09WYX 0.240
ENC002674 0.537 D04SFH 0.238
ENC005795 0.500 D0Q4SD 0.238
ENC000943 0.492 D06IIB 0.238
ENC005797 0.460 D0EP0C 0.234
*Note: the compound similarity was calculated by RDKIT.