Natural Product: ENC002481

NPs Basic Information

Download MOL File
Name
dankasterone B
Molecular Formula C28H42O3
IUPAC Name*
(1R,4R,9R,10R,13R,14R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyltetracyclo[8.7.0.01,13.04,9]heptadecane-3,6,17-trione
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC(=O)[C@@]23[C@@]1(CC[C@@H]2[C@]4(CCC(=O)C[C@H]4C(=O)C3)C)C
InChI
InChI=1S/C28H42O3/c1-17(2)18(3)7-8-19(4)21-9-10-25(31)28-16-23(30)22-15-20(29)11-13-26(22,5)24(28)12-14-27(21,28)6/h7-8,17-19,21-22,24H,9-16H2,1-6H3/b8-7+/t18-,19+,21+,22-,24+,26-,27+,28-/m0/s1
InChIKey
GERUCBMNWOYIOR-NLEPFULASA-N
Synonyms
dankasterone B; CHEMBL399917
CAS NA
PubChem CID 24179239
ChEMBL ID CHEMBL399917
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Sesquiterpenoids

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: 426.6 ALogp: 5.1
HBD: 0 HBA: 3
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 51.2 Aromatic Rings: 4
Heavy Atoms: 31 QED Weighted: 0.502

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.062 MDCK Permeability: 0.00003450
Pgp-inhibitor: 0.762 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.388
30% Bioavailability (F30%): 0.968

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.276 Plasma Protein Binding (PPB): 81.98%
Volume Distribution (VD): 1.192 Fu: 2.01%

ADMET: Metabolism

CYP1A2-inhibitor: 0.024 CYP1A2-substrate: 0.722
CYP2C19-inhibitor: 0.167 CYP2C19-substrate: 0.963
CYP2C9-inhibitor: 0.359 CYP2C9-substrate: 0.382
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.688
CYP3A4-inhibitor: 0.789 CYP3A4-substrate: 0.884

ADMET: Excretion

Clearance (CL): 3.626 Half-life (T1/2): 0.714

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.491
Drug-inuced Liver Injury (DILI): 0.199 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.942 Maximum Recommended Daily Dose: 0.36
Skin Sensitization: 0.165 Carcinogencity: 0.008
Eye Corrosion: 0.004 Eye Irritation: 0.041
Respiratory Toxicity: 0.178
*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
ENC002480 0.680 D06JPB 0.426
ENC003940 0.532 D0G8OC 0.414
ENC004615 0.523 D0G5CF 0.395
ENC004905 0.487 D0N1TP 0.307
ENC006033 0.482 D0K5WS 0.286
ENC002665 0.464 D0Q6NZ 0.282
ENC003678 0.462 D0IX6I 0.281
ENC004906 0.457 D0EP0C 0.279
ENC003120 0.457 D08SVH 0.277
ENC004022 0.451 D04DJN 0.277
*Note: the compound similarity was calculated by RDKIT.