Natural Product: ENC001880

NPs Basic Information

Download MOL File
Name
Rubropunctatin
Molecular Formula C21H22O5
IUPAC Name*
(9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione
SMILES
CCCCCC(=O)C1=C2C=C3C=C(OC=C3C(=O)[C@@]2(OC1=O)C)/C=C/C
InChI
InChI=1S/C21H22O5/c1-4-6-7-9-17(22)18-16-11-13-10-14(8-5-2)25-12-15(13)19(23)21(16,3)26-20(18)24/h5,8,10-12H,4,6-7,9H2,1-3H3/b8-5+/t21-/m1/s1
InChIKey
SULYDLFVUNXAMP-WKOQKXSESA-N
Synonyms
Rubropunctatin; 514-67-0; (9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione; (R,E)-3-Hexanoyl-9a-methyl-6-(prop-1-en-1-yl)-2H-furo[3,2-g]isochromene-2,9(9aH)-dione; Rubropunctatine; CHEMBL1215465; HY-N7766; (R-(E))-9a-Methyl-3-(1-oxohexyl)-6-(1-propenyl)-2H-furo(3,2-g)(2)benzopyran-2,9(9aH)-dione; 2H-Furo(3,2-g)(2)benzopyran-2,9(9aH)-dione, 9a-methyl-3-(1-oxohexyl)-6-(1-propenyl)-, (R-(E))-; CS-0137053
CAS 514-67-0
PubChem CID 6452445
ChEMBL ID CHEMBL1215465
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Cyclohexenones

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: 354.4 ALogp: 3.2
HBD: 0 HBA: 5
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 69.7 Aromatic Rings: 3
Heavy Atoms: 26 QED Weighted: 0.403

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.928 MDCK Permeability: 0.00002170
Pgp-inhibitor: 0.998 Pgp-substrate: 0.008
Human Intestinal Absorption (HIA): 0.631 20% Bioavailability (F20%): 0.999
30% Bioavailability (F30%): 0.977

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.019 Plasma Protein Binding (PPB): 87.44%
Volume Distribution (VD): 1.758 Fu: 8.63%

ADMET: Metabolism

CYP1A2-inhibitor: 0.914 CYP1A2-substrate: 0.795
CYP2C19-inhibitor: 0.892 CYP2C19-substrate: 0.422
CYP2C9-inhibitor: 0.875 CYP2C9-substrate: 0.088
CYP2D6-inhibitor: 0.502 CYP2D6-substrate: 0.045
CYP3A4-inhibitor: 0.913 CYP3A4-substrate: 0.32

ADMET: Excretion

Clearance (CL): 1.428 Half-life (T1/2): 0.723

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.972
Drug-inuced Liver Injury (DILI): 0.966 AMES Toxicity: 0.977
Rat Oral Acute Toxicity: 0.985 Maximum Recommended Daily Dose: 0.913
Skin Sensitization: 0.96 Carcinogencity: 0.917
Eye Corrosion: 0.003 Eye Irritation: 0.091
Respiratory Toxicity: 0.792
*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
ENC002209 0.923 D0UU9Y 0.234
ENC004245 0.455 D0P1FO 0.225
ENC002208 0.426 D09QEI 0.223
ENC005364 0.426 D0L7AS 0.217
ENC002525 0.415 D0WY9N 0.212
ENC002010 0.402 D06FVX 0.208
ENC002331 0.402 D00AEQ 0.206
ENC001874 0.394 D0O3AB 0.204
ENC004374 0.384 D0U5CE 0.198
ENC003626 0.339 D03LGG 0.198
*Note: the compound similarity was calculated by RDKIT.