Geopyxin F

Details

• Internal ID: db945c4f-777e-433e-8f30-121c5b939211
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1R,2S,4S,5R,8S,9S,10S,13R)-2,8-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• SMILES (Canonical): CC1(CCC(C2(C1CC(C34C2CCC(C3)C(C4=O)CO)O)C)O)C(=O)O
• SMILES (Isomeric): C[C@]1(CC[C@@H]([C@@]2([C@@H]1C[C@@H]([C@]34[C@H]2CC[C@H](C3)C(C4=O)CO)O)C)O)C(=O)O
• InChI: InChI=1S/C20H30O6/c1-18(17(25)26)6-5-14(22)19(2)12-4-3-10-8-20(12,15(23)7-13(18)19)16(24)11(10)9-21/h10-15,21-23H,3-9H2,1-2H3,(H,25,26)/t10-,11?,12+,13-,14+,15+,18-,19+,20-/m1/s1
• InChI Key: ZYGJPARGCUFFBD-MFYRAEKKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₆
• Molecular Weight: 366.40 g/mol
• Exact Mass: 366.20423867 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 1.40

Synonyms

• (1R,2S,4S,5R,8S,9S,10S,13R)-2,8-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• (1R,2S,4S,5R,8S,9S,10S,13R)-2,8-Dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo(11.2.1.0,.0,)hexadecane-5-carboxylate
• (1R,2S,4S,5R,8S,9S,10S,13R)-2,8-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo(11.2.1.01,10.04,9)hexadecane-5-carboxylic acid
• (1R,2S,4S,5R,8S,9S,10S,13R)-2,8-Dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.0,.0,]hexadecane-5-carboxylate
• RefChem:142942
• CHEBI:212326

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	94.94%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.78%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.33%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.19%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.18%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.96%	93.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.77%	96.61%
CHEMBL2581	P07339	Cathepsin D	85.14%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.44%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.06%	95.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.78%	96.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.07%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57380180
• LOTUS: LTS0221110
• wikiData: Q77494305