NPs Basic Information

Name
griseophenexanthone A
Molecular Formula C31H26O11
IUPAC Name*
1,6-dihydroxy-3-methoxy-8-methyl-4-[[2,4,6-trihydroxy-3-(4-hydroxy-2-methoxy-6-methylbenzoyl)phenyl]methyl]xanthen-9-one
SMILES
COc1cc(O)cc(C)c1C(=O)c1c(O)cc(O)c(Cc2c(OC)cc(O)c3c(=O)c4c(C)cc(O)cc4oc23)c1O
InChI
InChI=1S/C31H26O11/c1-12-5-14(32)7-22(41-4)24(12)29(38)26-19(35)10-18(34)16(28(26)37)9-17-21(40-3)11-20(36)27-30(39)25-13(2)6-15(33)8-23(25)42-31(17)27/h5-8,10-11,32-37H,9H2,1-4H3
InChIKey
VUMKLYOQBMZYKB-UHFFFAOYSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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 IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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NPs Physi-Chem Properties

Molecular Weight: 574.54 ALogp: 4.6
HBD: 6 HBA: 11
Rotatable Bonds: 6 Lipinski's rule of five: Rejected
Polar Surface Area: 187.1 Aromatic Rings: 5
Heavy Atoms: 42 QED Weighted: 0.117

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.051 MDCK Permeability: 0.00000454
Pgp-inhibitor: 0.314 Pgp-substrate: 0.074
Human Intestinal Absorption (HIA): 0.844 20% Bioavailability (F20%): 0.32
30% Bioavailability (F30%): 0.996

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0 Plasma Protein Binding (PPB): 93.65%
Volume Distribution (VD): 0.415 Fu: 8.89%

ADMET: Metabolism

CYP1A2-inhibitor: 0.458 CYP1A2-substrate: 0.956
CYP2C19-inhibitor: 0.166 CYP2C19-substrate: 0.048
CYP2C9-inhibitor: 0.665 CYP2C9-substrate: 0.863
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.271
CYP3A4-inhibitor: 0.119 CYP3A4-substrate: 0.104

ADMET: Excretion

Clearance (CL): 8.693 Half-life (T1/2): 0.675

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.107
Drug-inuced Liver Injury (DILI): 0.98 AMES Toxicity: 0.332
Rat Oral Acute Toxicity: 0.105 Maximum Recommended Daily Dose: 0.948
Skin Sensitization: 0.882 Carcinogencity: 0.017
Eye Corrosion: 0.003 Eye Irritation: 0.897
Respiratory Toxicity: 0.043
*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.