Natural Product: ENC002542

NPs Basic Information

Download MOL File
Name
(1R,2R,5S,8S,9S,10R,11R,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
Molecular Formula C19H23O6-
IUPAC Name*
(1R,2R,5S,8S,9S,10R,11R,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
SMILES
C[C@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)[O-])OC2=O)O
InChI
InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16+,17+,18+,19-/m1/s1
InChIKey
JLJLRLWOEMWYQK-SNTJWBGVSA-M
Synonyms
GA1
CAS NA
PubChem CID 25202506
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: 347.4 ALogp: 0.9
HBD: 2 HBA: 6
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 107.0 Aromatic Rings: 5
Heavy Atoms: 25 QED Weighted: 0.523

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.924 MDCK Permeability: 0.00001080
Pgp-inhibitor: 0 Pgp-substrate: 0.868
Human Intestinal Absorption (HIA): 0.03 20% Bioavailability (F20%): 0.965
30% Bioavailability (F30%): 0.46

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.164 Plasma Protein Binding (PPB): 35.65%
Volume Distribution (VD): 0.304 Fu: 53.73%

ADMET: Metabolism

CYP1A2-inhibitor: 0.002 CYP1A2-substrate: 0.925
CYP2C19-inhibitor: 0.008 CYP2C19-substrate: 0.339
CYP2C9-inhibitor: 0.007 CYP2C9-substrate: 0.08
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.109
CYP3A4-inhibitor: 0.173 CYP3A4-substrate: 0.032

ADMET: Excretion

Clearance (CL): 2.818 Half-life (T1/2): 0.472

ADMET: Toxicity

hERG Blockers: 0.069 Human Hepatotoxicity (H-HT): 0.68
Drug-inuced Liver Injury (DILI): 0.048 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.948 Maximum Recommended Daily Dose: 0.963
Skin Sensitization: 0.101 Carcinogencity: 0.304
Eye Corrosion: 0.004 Eye Irritation: 0.028
Respiratory Toxicity: 0.971
*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
ENC002541 0.718 D0R7JT 0.282
ENC000794 0.595 D0KR5B 0.275
ENC000143 0.563 D04VIS 0.271
ENC002558 0.528 D0L2LS 0.267
ENC002555 0.517 D0IX6I 0.264
ENC001071 0.467 D0I2SD 0.259
ENC002554 0.441 D0Q6NZ 0.252
ENC002556 0.371 D0D1SG 0.252
ENC002559 0.360 D06AEO 0.252
ENC003162 0.289 D0P0HT 0.250
*Note: the compound similarity was calculated by RDKIT.