Natural Product: ENC003136

NPs Basic Information

Download MOL File
Name
Dehydroisosulochrin
Molecular Formula C17H14O6
IUPAC Name*
methyl 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylate
SMILES
CC1=CC(=C2C(=C1)OC3=CC(=CC(=C3C2=O)C(=O)OC)OC)O
InChI
InChI=1S/C17H14O6/c1-8-4-11(18)15-12(5-8)23-13-7-9(21-2)6-10(17(20)22-3)14(13)16(15)19/h4-7,18H,1-3H3
InChIKey
FLSZNPRKDAAYOZ-UHFFFAOYSA-N
Synonyms
Dehydroisosulochrin; Isosulochrin dehydrate; 0Z737D25TT; Methyl 8-hydroxy-3-methoxy-6-methyl-9-oxo-9H-xanthene-1-carboxylate; 9H-Xanthene-1-carboxylic acid, 8-hydroxy-3-methoxy-6-methyl-9-oxo-, methyl ester; 77282-74-7; UNII-0Z737D25TT; Q27251072
CAS 77282-74-7
PubChem CID 101122392
ChEMBL ID NA
*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: 314.29 ALogp: 3.3
HBD: 1 HBA: 6
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 82.1 Aromatic Rings: 3
Heavy Atoms: 23 QED Weighted: 0.575

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.826 MDCK Permeability: 0.00002560
Pgp-inhibitor: 0.052 Pgp-substrate: 0.02
Human Intestinal Absorption (HIA): 0.017 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.771

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.095 Plasma Protein Binding (PPB): 83.01%
Volume Distribution (VD): 0.777 Fu: 11.73%

ADMET: Metabolism

CYP1A2-inhibitor: 0.959 CYP1A2-substrate: 0.962
CYP2C19-inhibitor: 0.854 CYP2C19-substrate: 0.182
CYP2C9-inhibitor: 0.816 CYP2C9-substrate: 0.91
CYP2D6-inhibitor: 0.688 CYP2D6-substrate: 0.844
CYP3A4-inhibitor: 0.475 CYP3A4-substrate: 0.148

ADMET: Excretion

Clearance (CL): 2.871 Half-life (T1/2): 0.613

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.131
Drug-inuced Liver Injury (DILI): 0.871 AMES Toxicity: 0.389
Rat Oral Acute Toxicity: 0.031 Maximum Recommended Daily Dose: 0.747
Skin Sensitization: 0.444 Carcinogencity: 0.018
Eye Corrosion: 0.077 Eye Irritation: 0.96
Respiratory Toxicity: 0.264
*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
ENC002462 0.783 D06GCK 0.347
ENC005167 0.770 D0K8KX 0.309
ENC002523 0.710 D04AIT 0.301
ENC002197 0.684 D0G4KG 0.289
ENC002106 0.681 D0G5UB 0.281
ENC003814 0.662 D0B0AX 0.265
ENC003543 0.653 D07MGA 0.253
ENC005168 0.634 D0O6KE 0.252
ENC001749 0.618 D0W7JZ 0.252
ENC001750 0.616 D0FA2O 0.250
*Note: the compound similarity was calculated by RDKIT.