Natural Product: ENC002331

NPs Basic Information

Download MOL File
Name
Ankaflavin
Molecular Formula C23H30O5
IUPAC Name*
(3S,3aR,9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione
SMILES
CCCCCCCC(=O)[C@@H]1[C@H]2CC3=C(COC(=C3)/C=C/C)C(=O)[C@@]2(OC1=O)C
InChI
InChI=1S/C23H30O5/c1-4-6-7-8-9-11-19(24)20-18-13-15-12-16(10-5-2)27-14-17(15)21(25)23(18,3)28-22(20)26/h5,10,12,18,20H,4,6-9,11,13-14H2,1-3H3/b10-5+/t18-,20+,23-/m1/s1
InChIKey
AQTJNEHGKRUSLT-ODTNPMSZSA-N
Synonyms
ANKAFLAVIN; 50980-32-0; (3S,3aR,9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione; (3S,3aR,9aR)-9a-Methyl-3-octanoyl-6-((E)-prop-1-en-1-yl)-3a,4,8,9a-tetrahydro-2H-furo[3,2-g]isochromene-2,9(3H)-dione; CHEMBL1215462; HY-N6642; AKOS037515363; XA165909; CS-0062873
CAS NA
PubChem CID 15294091
ChEMBL ID CHEMBL1215462
*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 IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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 NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte 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
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 386.5 ALogp: 4.3
HBD: 0 HBA: 5
Rotatable Bonds: 8 Lipinski's rule of five: Accepted
Polar Surface Area: 69.7 Aromatic Rings: 3
Heavy Atoms: 28 QED Weighted: 0.341

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.851 MDCK Permeability: 0.00002700
Pgp-inhibitor: 0.989 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.968
30% Bioavailability (F30%): 0.99

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.644 Plasma Protein Binding (PPB): 92.50%
Volume Distribution (VD): 1.68 Fu: 10.10%

ADMET: Metabolism

CYP1A2-inhibitor: 0.764 CYP1A2-substrate: 0.671
CYP2C19-inhibitor: 0.938 CYP2C19-substrate: 0.721
CYP2C9-inhibitor: 0.753 CYP2C9-substrate: 0.108
CYP2D6-inhibitor: 0.242 CYP2D6-substrate: 0.078
CYP3A4-inhibitor: 0.941 CYP3A4-substrate: 0.57

ADMET: Excretion

Clearance (CL): 5.847 Half-life (T1/2): 0.267

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.808
Drug-inuced Liver Injury (DILI): 0.919 AMES Toxicity: 0.235
Rat Oral Acute Toxicity: 0.829 Maximum Recommended Daily Dose: 0.927
Skin Sensitization: 0.942 Carcinogencity: 0.427
Eye Corrosion: 0.004 Eye Irritation: 0.035
Respiratory Toxicity: 0.409
*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.