(1S,3R,6R,7S,8S,9R,10S,11R,12R,13R,16S,17R)-8-tert-butyl-6,9,12-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione

Details

• Internal ID: e18f5005-f081-4288-815b-5f4ab4bc5002
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones > Ginkgolides and bilobalides
• IUPAC Name: (1S,3R,6R,7S,8S,9R,10S,11R,12R,13R,16S,17R)-8-tert-butyl-6,9,12-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione
• SMILES (Canonical): CC1C2C(C(C34C25C(=O)OC3C(C(C46C(C(=O)OC6O5)O)C(C)(C)C)O)O)OC1=O
• SMILES (Isomeric): C[C@H]1[C@@H]2[C@H]([C@@H]([C@@]34[C@]25C(=O)O[C@@H]3[C@@H]([C@H]([C@@]46[C@H](C(=O)O[C@H]6O5)O)C(C)(C)C)O)O)OC1=O
• InChI: InChI=1S/C20H24O10/c1-5-6-8(27-13(5)24)10(22)19-12-7(21)9(17(2,3)4)18(19)11(23)14(25)29-16(18)30-20(6,19)15(26)28-12/h5-12,16,21-23H,1-4H3/t5-,6+,7+,8+,9-,10-,11-,12+,16-,18-,19+,20+/m0/s1
• InChI Key: KDKROYXEHCYLJQ-BDADRTIVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₁₀
• Molecular Weight: 424.40 g/mol
• Exact Mass: 424.13694696 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: -0.30

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	501.19 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.87%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.16%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.28%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.95%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.38%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.06%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.77%	94.00%
CHEMBL2581	P07339	Cathepsin D	80.72%	98.95%

Plants that contains it

• Ginkgo biloba

Cross-Links

• PubChem: 155293249
• LOTUS: LTS0182976
• wikiData: Q105139193