Natural Product: ENC002741

NPs Basic Information

Download MOL File
Name
Microdiplodiasol
Molecular Formula C15H18O7
IUPAC Name*
(1S,4S,4aS,9aR)-1,4,8,9a-tetrahydroxy-6-(hydroxymethyl)-4a-methyl-1,2,3,4-tetrahydroxanthen-9-one
SMILES
C[C@]12[C@H](CC[C@@H]([C@@]1(C(=O)C3=C(C=C(C=C3O2)CO)O)O)O)O
InChI
InChI=1S/C15H18O7/c1-14-10(18)2-3-11(19)15(14,21)13(20)12-8(17)4-7(6-16)5-9(12)22-14/h4-5,10-11,16-19,21H,2-3,6H2,1H3/t10-,11-,14-,15-/m0/s1
InChIKey
SCOQIJBVVKZZHE-GVARAGBVSA-N
Synonyms
Microdiplodiasol; CHEBI:68283; CHEMBL1765409; Q27136776; (1S*,4S*,4aS*,9aR*)-1,4,8,9a-tetrahydroxy-6-(hydroxymethyl)-4a-methyl-1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one
CAS NA
PubChem CID 52937070
ChEMBL ID CHEMBL1765409
*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: 310.3 ALogp: -0.5
HBD: 5 HBA: 7
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 127.0 Aromatic Rings: 3
Heavy Atoms: 22 QED Weighted: 0.49

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.59 MDCK Permeability: 0.00005660
Pgp-inhibitor: 0.001 Pgp-substrate: 0.965
Human Intestinal Absorption (HIA): 0.149 20% Bioavailability (F20%): 0.148
30% Bioavailability (F30%): 0.981

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.596 Plasma Protein Binding (PPB): 62.72%
Volume Distribution (VD): 0.951 Fu: 47.59%

ADMET: Metabolism

CYP1A2-inhibitor: 0.016 CYP1A2-substrate: 0.114
CYP2C19-inhibitor: 0.011 CYP2C19-substrate: 0.094
CYP2C9-inhibitor: 0.003 CYP2C9-substrate: 0.175
CYP2D6-inhibitor: 0.001 CYP2D6-substrate: 0.125
CYP3A4-inhibitor: 0.012 CYP3A4-substrate: 0.08

ADMET: Excretion

Clearance (CL): 3.749 Half-life (T1/2): 0.591

ADMET: Toxicity

hERG Blockers: 0.048 Human Hepatotoxicity (H-HT): 0.143
Drug-inuced Liver Injury (DILI): 0.026 AMES Toxicity: 0.026
Rat Oral Acute Toxicity: 0.013 Maximum Recommended Daily Dose: 0.741
Skin Sensitization: 0.144 Carcinogencity: 0.033
Eye Corrosion: 0.003 Eye Irritation: 0.024
Respiratory Toxicity: 0.975
*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
ENC002175 0.769 D0P1FO 0.281
ENC002743 0.379 D03DXN 0.248
ENC002898 0.341 D0L7AS 0.243
ENC003031 0.338 D03BLF 0.241
ENC002598 0.333 D07MGA 0.237
ENC002695 0.333 D04VIS 0.233
ENC002607 0.333 D03YVO 0.231
ENC002159 0.333 D02GAC 0.228
ENC005363 0.330 D0PG8O 0.226
ENC000940 0.330 D0YH0N 0.223
*Note: the compound similarity was calculated by RDKIT.