Natural Product: ENC002541

NPs Basic Information

Download MOL File
Name
(1R,2R,5S,8S,9S,10R,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
Molecular Formula C19H23O5-
IUPAC Name*
(1R,2R,5S,8S,9S,10R,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
SMILES
C[C@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)[O-])OC2=O
InChI
InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,16+,17+,18+,19-/m1/s1
InChIKey
OXFPYCSNYOFUCH-AODVQFRNSA-M
Synonyms
GA20
CAS NA
PubChem CID 25201798
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Diterpenoids
          • Direct Parent: C19-gibberellin 6-carboxy

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: 331.4 ALogp: 1.9
HBD: 1 HBA: 5
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 86.7 Aromatic Rings: 5
Heavy Atoms: 24 QED Weighted: 0.579

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.897 MDCK Permeability: 0.00000678
Pgp-inhibitor: 0.001 Pgp-substrate: 0.082
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.909
30% Bioavailability (F30%): 0.442

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.377 Plasma Protein Binding (PPB): 42.30%
Volume Distribution (VD): 0.353 Fu: 50.18%

ADMET: Metabolism

CYP1A2-inhibitor: 0.002 CYP1A2-substrate: 0.95
CYP2C19-inhibitor: 0.013 CYP2C19-substrate: 0.555
CYP2C9-inhibitor: 0.015 CYP2C9-substrate: 0.095
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.111
CYP3A4-inhibitor: 0.364 CYP3A4-substrate: 0.049

ADMET: Excretion

Clearance (CL): 5.65 Half-life (T1/2): 0.236

ADMET: Toxicity

hERG Blockers: 0.043 Human Hepatotoxicity (H-HT): 0.84
Drug-inuced Liver Injury (DILI): 0.047 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.386 Maximum Recommended Daily Dose: 0.777
Skin Sensitization: 0.035 Carcinogencity: 0.512
Eye Corrosion: 0.004 Eye Irritation: 0.014
Respiratory Toxicity: 0.955
*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
ENC002542 0.718 D0I2SD 0.276
ENC002555 0.667 D0IX6I 0.269
ENC001071 0.529 D04GJN 0.264
ENC000143 0.489 D0Z1XD 0.257
ENC002558 0.426 D0KR5B 0.257
ENC000794 0.404 D0R7JT 0.252
ENC002556 0.394 D0X4RS 0.250
ENC002559 0.381 D0EP0C 0.246
ENC002554 0.375 D0Q4SD 0.240
ENC002007 0.358 D07BSQ 0.238
*Note: the compound similarity was calculated by RDKIT.