Natural Product: ENC002558

NPs Basic Information

Download MOL File
Name
(1R,2R,5R,8R,9S,10R,11R,12R,13S)-12,13-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,5R,8R,9S,10R,11R,12R,13S)-12,13-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]3[C@@H]([C@@]45C[C@@H](CC[C@H]4[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)C(=C)C5)C(=O)[O-]
InChI
InChI=1S/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-7-10(20)14(21)17(2,16(24)25-19)13(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/p-1/t9-,10+,11-,12-,13-,14+,17-,18+,19-/m1/s1
InChIKey
IGZIQAJJXGRAJF-OQAXFVLUSA-M
Synonyms
GA34
CAS NA
PubChem CID 25245079
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: 1.4
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: 0.518

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.618 MDCK Permeability: 0.00002880
Pgp-inhibitor: 0.001 Pgp-substrate: 0.821
Human Intestinal Absorption (HIA): 0.046 20% Bioavailability (F20%): 0.895
30% Bioavailability (F30%): 0.209

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.055 Plasma Protein Binding (PPB): 64.53%
Volume Distribution (VD): 0.254 Fu: 27.67%

ADMET: Metabolism

CYP1A2-inhibitor: 0.003 CYP1A2-substrate: 0.128
CYP2C19-inhibitor: 0.009 CYP2C19-substrate: 0.46
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.377
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.135
CYP3A4-inhibitor: 0.048 CYP3A4-substrate: 0.042

ADMET: Excretion

Clearance (CL): 2.347 Half-life (T1/2): 0.83

ADMET: Toxicity

hERG Blockers: 0.084 Human Hepatotoxicity (H-HT): 0.921
Drug-inuced Liver Injury (DILI): 0.869 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.706 Maximum Recommended Daily Dose: 0.709
Skin Sensitization: 0.199 Carcinogencity: 0.05
Eye Corrosion: 0.003 Eye Irritation: 0.019
Respiratory Toxicity: 0.816
*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
ENC000794 0.654 D04VIS 0.259
ENC002554 0.634 D04SFH 0.259
ENC002555 0.630 D0KR5B 0.252
ENC002542 0.528 D0D1SG 0.252
ENC002556 0.478 D0I1LH 0.250
ENC002559 0.462 D0CZ1Q 0.237
ENC002541 0.426 D08PIQ 0.237
ENC000143 0.360 D0V9DZ 0.237
ENC001975 0.289 D0Y2YP 0.236
ENC002009 0.289 D0Y7IU 0.232
*Note: the compound similarity was calculated by RDKIT.