Natural Product: ENC002556

NPs Basic Information

Download MOL File
Name
gibberellin A12(2-)
Molecular Formula C20H26O4-2
IUPAC Name*
(1R,2S,3S,4R,8S,9S,12R)-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
SMILES
C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)[O-])(C)C(=O)[O-]
InChI
InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14-,15+,18+,19-,20+/m1/s1
InChIKey
UJFQJDAESQJXTG-UFUZVNNQSA-L
Synonyms
gibberellin A12(2-); GA12; C20 skeleton; C20-GA skeleton; C20-gibberellin skeleton; C20-GAs; CHEBI:58627; open lactone gibberrellin skeleton; Q27125924; 1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylate; (1R,2S,3S,4R,8S,9S,12R)-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylate; (1R,2S,3S,4R,8S,9S,12R)-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
CAS NA
PubChem CID 25244528
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

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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

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NPs Physi-Chem Properties

Molecular Weight: 330.4 ALogp: 5.2
HBD: 0 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 80.3 Aromatic Rings: 4
Heavy Atoms: 24 QED Weighted: 0.723

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.849 MDCK Permeability: 0.00002050
Pgp-inhibitor: 0.003 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.036
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.775 Plasma Protein Binding (PPB): 85.46%
Volume Distribution (VD): 0.271 Fu: 11.82%

ADMET: Metabolism

CYP1A2-inhibitor: 0.009 CYP1A2-substrate: 0.223
CYP2C19-inhibitor: 0.01 CYP2C19-substrate: 0.182
CYP2C9-inhibitor: 0.023 CYP2C9-substrate: 0.163
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.122
CYP3A4-inhibitor: 0.079 CYP3A4-substrate: 0.034

ADMET: Excretion

Clearance (CL): 0.683 Half-life (T1/2): 0.619

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.418
Drug-inuced Liver Injury (DILI): 0.639 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.297 Maximum Recommended Daily Dose: 0.125
Skin Sensitization: 0.338 Carcinogencity: 0.527
Eye Corrosion: 0.68 Eye Irritation: 0.592
Respiratory Toxicity: 0.949
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.