Natural Product: ENC002743

NPs Basic Information

Download MOL File
Name
(-)-Microdiplodiasolol
Molecular Formula C16H16O7
IUPAC Name*
(1S,4aS,9aS)-1,8,9a-trihydroxy-4-methoxy-4a,6-dimethyl-1H-xanthene-2,9-dione
SMILES
CC1=CC(=C2C(=C1)O[C@@]3(C(=CC(=O)[C@H]([C@]3(C2=O)O)O)OC)C)O
InChI
InChI=1S/C16H16O7/c1-7-4-8(17)12-10(5-7)23-15(2)11(22-3)6-9(18)13(19)16(15,21)14(12)20/h4-6,13,17,19,21H,1-3H3/t13-,15-,16-/m1/s1
InChIKey
SIUXYUWNLUKHJD-FVQBIDKESA-N
Synonyms
Microdiplodiasolol; (-)-microdiplodiasolol; CHEBI:68285; CHEMBL1765411; DTXSID101118354; Q27136779; 1,8,8a-trihydroxy-5-methoxy-3,5a-dimethyl-5a,8a-dihydro-1H-xanthene-7,9-dione; (1S,4aS,9aS)-1,8,9a-trihydroxy-4-methoxy-4a,6-dimethyl-4a,9a-dihydro-1H-xanthene-2,9-dione; 1266115-29-0; 1H-Xanthene-2,9-dione, 4a,9a-dihydro-1,8,9a-trihydroxy-4-methoxy-4a,6-dimethyl-, (1S,4aS,9aS)-
CAS 1266115-29-0
PubChem CID 52937072
ChEMBL ID CHEMBL1765411
*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: 320.29 ALogp: 0.4
HBD: 3 HBA: 7
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 113.0 Aromatic Rings: 3
Heavy Atoms: 23 QED Weighted: 0.695

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.885 MDCK Permeability: 0.00000964
Pgp-inhibitor: 0.013 Pgp-substrate: 0.025
Human Intestinal Absorption (HIA): 0.121 20% Bioavailability (F20%): 0.078
30% Bioavailability (F30%): 0.307

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.642 Plasma Protein Binding (PPB): 76.57%
Volume Distribution (VD): 0.701 Fu: 19.96%

ADMET: Metabolism

CYP1A2-inhibitor: 0.094 CYP1A2-substrate: 0.625
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.812
CYP2C9-inhibitor: 0.04 CYP2C9-substrate: 0.057
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.135
CYP3A4-inhibitor: 0.13 CYP3A4-substrate: 0.624

ADMET: Excretion

Clearance (CL): 4.418 Half-life (T1/2): 0.258

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.156
Drug-inuced Liver Injury (DILI): 0.94 AMES Toxicity: 0.156
Rat Oral Acute Toxicity: 0.068 Maximum Recommended Daily Dose: 0.105
Skin Sensitization: 0.41 Carcinogencity: 0.034
Eye Corrosion: 0.004 Eye Irritation: 0.039
Respiratory Toxicity: 0.95
*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 0.500 D0C1SF 0.299
ENC004117 0.440 D07MGA 0.298
ENC002171 0.422 D0J2NK 0.256
ENC003213 0.418 D08NQZ 0.250
ENC004116 0.409 D0S0LZ 0.239
ENC003538 0.407 D06GCK 0.238
ENC004059 0.404 D0R6RC 0.235
ENC005981 0.387 D0H1AR 0.229
ENC002741 0.379 D0G4KG 0.226
ENC002311 0.372 D0P1FO 0.225
*Note: the compound similarity was calculated by RDKIT.