Natural Product: ENC000880

NPs Basic Information

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Name
5-Deoxyfusarubin
Molecular Formula C15H14O6
IUPAC Name*
3,9-dihydroxy-7-methoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-5,10-dione
SMILES
CC1(CC2=C(CO1)C(=O)C3=C(C2=O)C=C(C=C3O)OC)O
InChI
InChI=1S/C15H14O6/c1-15(19)5-9-10(6-21-15)14(18)12-8(13(9)17)3-7(20-2)4-11(12)16/h3-4,16,19H,5-6H2,1-2H3
InChIKey
RYQOFJPFFVZQTC-UHFFFAOYSA-N
Synonyms
5-Deoxyfusarubin; 132899-05-9; 9-desmethylherbarine; 3,9-dihydroxy-7-methoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-5,10-dione; CHEMBL4204528; DTXSID40927863; 3,4-Dihydro-3,9-dihydroxy-7-methoxy-3-methyl-1H-naphtho(2,3-c)pyran-5,10-dione; 1H-Naphtho(2,3-c)pyran-5,10-dione, 3,4-dihydro-3,9-dihydroxy-7-methoxy-3-methyl-; 3,9-Dihydroxy-7-methoxy-3-methyl-3,4-dihydro-1H-naphtho[2,3-c]pyran-5,10-dione
CAS 132899-05-9
PubChem CID 125572
ChEMBL ID CHEMBL4204528
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Isochromanequinones
        • Subclass: Benzoisochromanequinones
          • Direct Parent: Benzoisochromanequinones

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: 290.27 ALogp: 1.0
HBD: 2 HBA: 6
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 93.1 Aromatic Rings: 3
Heavy Atoms: 21 QED Weighted: 0.817

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.419 MDCK Permeability: 0.00000737
Pgp-inhibitor: 0.001 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.13 20% Bioavailability (F20%): 0.032
30% Bioavailability (F30%): 0.14

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.013 Plasma Protein Binding (PPB): 93.43%
Volume Distribution (VD): 0.955 Fu: 8.98%

ADMET: Metabolism

CYP1A2-inhibitor: 0.972 CYP1A2-substrate: 0.768
CYP2C19-inhibitor: 0.034 CYP2C19-substrate: 0.093
CYP2C9-inhibitor: 0.105 CYP2C9-substrate: 0.857
CYP2D6-inhibitor: 0.429 CYP2D6-substrate: 0.234
CYP3A4-inhibitor: 0.233 CYP3A4-substrate: 0.161

ADMET: Excretion

Clearance (CL): 5.139 Half-life (T1/2): 0.9

ADMET: Toxicity

hERG Blockers: 0.024 Human Hepatotoxicity (H-HT): 0.122
Drug-inuced Liver Injury (DILI): 0.828 AMES Toxicity: 0.708
Rat Oral Acute Toxicity: 0.068 Maximum Recommended Daily Dose: 0.287
Skin Sensitization: 0.348 Carcinogencity: 0.95
Eye Corrosion: 0.004 Eye Irritation: 0.221
Respiratory Toxicity: 0.635
*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
ENC001504 0.773 D07MGA 0.283
ENC000941 0.706 D01XWG 0.250
ENC003044 0.600 D0C1SF 0.245
ENC003587 0.595 D0C9XJ 0.244
ENC000958 0.573 D07VLY 0.244
ENC004679 0.532 D02PMO 0.243
ENC004459 0.526 D0Z4XW 0.241
ENC005309 0.521 D01XDL 0.240
ENC005156 0.507 D04UTT 0.239
ENC000783 0.500 D0N1FS 0.238
*Note: the compound similarity was calculated by RDKIT.