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

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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:

*Note: the compound similarity was calculated by RDKIT.