Natural Product: ENC002175

NPs Basic Information

Download MOL File
Name
(+)-Diversonol
Molecular Formula C15H18O6
IUPAC Name*
(1S,4S,4aS,9aR)-1,4,8,9a-tetrahydroxy-4a,6-dimethyl-1,2,3,4-tetrahydroxanthen-9-one
SMILES
CC1=CC(=C2C(=C1)O[C@]3([C@H](CC[C@@H]([C@@]3(C2=O)O)O)O)C)O
InChI
InChI=1S/C15H18O6/c1-7-5-8(16)12-9(6-7)21-14(2)10(17)3-4-11(18)15(14,20)13(12)19/h5-6,10-11,16-18,20H,3-4H2,1-2H3/t10-,11-,14-,15-/m0/s1
InChIKey
GBAMGKOMMOEKIB-GVARAGBVSA-N
Synonyms
(+)-diversonol; DIVERSONOL; CHEBI:68282; CHEMBL1765408; (1S,4S,4aS,9aR)-1,4,8,9a-tetrahydroxy-4a,6-dimethyl-1,2,3,4-tetrahydroxanthen-9-one; Q27136775
CAS NA
PubChem CID 11652265
ChEMBL ID CHEMBL1765408
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: Xanthones

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: 294.3 ALogp: 0.7
HBD: 4 HBA: 6
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 107.0 Aromatic Rings: 3
Heavy Atoms: 21 QED Weighted: 0.56

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.913 MDCK Permeability: 0.00000778
Pgp-inhibitor: 0.009 Pgp-substrate: 0.936
Human Intestinal Absorption (HIA): 0.025 20% Bioavailability (F20%): 0.036
30% Bioavailability (F30%): 0.491

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.47 Plasma Protein Binding (PPB): 76.07%
Volume Distribution (VD): 0.908 Fu: 21.49%

ADMET: Metabolism

CYP1A2-inhibitor: 0.104 CYP1A2-substrate: 0.747
CYP2C19-inhibitor: 0.02 CYP2C19-substrate: 0.68
CYP2C9-inhibitor: 0.012 CYP2C9-substrate: 0.174
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.154
CYP3A4-inhibitor: 0.104 CYP3A4-substrate: 0.247

ADMET: Excretion

Clearance (CL): 6.879 Half-life (T1/2): 0.587

ADMET: Toxicity

hERG Blockers: 0.043 Human Hepatotoxicity (H-HT): 0.233
Drug-inuced Liver Injury (DILI): 0.227 AMES Toxicity: 0.164
Rat Oral Acute Toxicity: 0.836 Maximum Recommended Daily Dose: 0.913
Skin Sensitization: 0.363 Carcinogencity: 0.895
Eye Corrosion: 0.004 Eye Irritation: 0.042
Respiratory Toxicity: 0.967
*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
ENC002741 0.769 D0P1FO 0.263
ENC002743 0.500 D0L7AS 0.250
ENC002898 0.369 D07MGA 0.245
ENC002159 0.361 D03DXN 0.242
ENC002695 0.361 D07GRH 0.241
ENC002607 0.361 D03BLF 0.236
ENC004831 0.355 D02NSF 0.229
ENC003031 0.352 D08QMX 0.228
ENC005177 0.345 D08NQZ 0.228
ENC002173 0.345 D04VIS 0.228
*Note: the compound similarity was calculated by RDKIT.