Natural Product: ENC002559

NPs Basic Information

Download MOL File
Name
gibberellin A24(2-)
Molecular Formula C20H24O5-2
IUPAC Name*
(1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
SMILES
C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)[O-])C=O)C(=O)[O-]
InChI
InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14-,15-,18-,19-,20+/m1/s1
InChIKey
QQRSSHFHXYSOMF-CXXOJBQZSA-L
Synonyms
gibberellin A24(2-); GA24; CHEBI:143957; (1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
CAS NA
PubChem CID 25246232
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: C20-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: 344.4 ALogp: 3.6
HBD: 0 HBA: 5
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 97.3 Aromatic Rings: 4
Heavy Atoms: 25 QED Weighted: 0.559

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.861 MDCK Permeability: 0.00001410
Pgp-inhibitor: 0.001 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.018 20% Bioavailability (F20%): 0.601
30% Bioavailability (F30%): 0.036

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.836 Plasma Protein Binding (PPB): 66.32%
Volume Distribution (VD): 0.255 Fu: 24.32%

ADMET: Metabolism

CYP1A2-inhibitor: 0.004 CYP1A2-substrate: 0.148
CYP2C19-inhibitor: 0.01 CYP2C19-substrate: 0.079
CYP2C9-inhibitor: 0.01 CYP2C9-substrate: 0.224
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.112
CYP3A4-inhibitor: 0.145 CYP3A4-substrate: 0.026

ADMET: Excretion

Clearance (CL): 0.788 Half-life (T1/2): 0.777

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.137
Drug-inuced Liver Injury (DILI): 0.783 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.195 Maximum Recommended Daily Dose: 0.184
Skin Sensitization: 0.757 Carcinogencity: 0.337
Eye Corrosion: 0.886 Eye Irritation: 0.952
Respiratory Toxicity: 0.885
*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
ENC002556 0.773 D0I1LH 0.273
ENC002555 0.590 D0X7HM 0.247
ENC002558 0.462 D0X4RS 0.235
ENC002554 0.457 D02CJX 0.233
ENC000794 0.426 D0IX6I 0.230
ENC002541 0.381 D0KR5B 0.230
ENC001071 0.364 D0I2SD 0.225
ENC003145 0.363 D0V2JK 0.224
ENC002542 0.360 D0Y3ME 0.224
ENC003143 0.315 D08TEJ 0.223
*Note: the compound similarity was calculated by RDKIT.