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 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: 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:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC002208 0.923 D03ZJE 0.305
ENC005594 0.540 D0L7AS 0.288
ENC002209 0.458 D02AXG 0.274
ENC001880 0.402 D0I4DQ 0.267
ENC002726 0.363 D09ANG 0.267
ENC004245 0.339 D00CTS 0.256
ENC005464 0.314 D0P1FO 0.246
ENC002613 0.311 D0UU9Y 0.243
ENC002132 0.310 D00AEQ 0.242
ENC002211 0.308 D0ZI4H 0.236
*Note: the compound similarity was calculated by RDKIT.