3-[(1S,4R,5R,8S,9S,12S,13R)-13-ethyl-5-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,8-dimethyl-12-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]but-3-enoic acid

Details

• Internal ID: 62ff8e9d-c4a7-4de5-92aa-778ae5f72625
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 3-[(1S,4R,5R,8S,9S,12S,13R)-13-ethyl-5-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,8-dimethyl-12-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]but-3-enoic acid
• SMILES (Canonical): CCC12CC13CCC4(C(CCC4(C3CCC2C(=C)CC(=O)O)C)C(C)CC=CC(C)(C)O)C
• SMILES (Isomeric): CC[C@]12C[C@]13CC[C@@]4([C@H](CC[C@]4([C@@H]3CC[C@H]2C(=C)CC(=O)O)C)[C@H](C)C/C=C/C(C)(C)O)C
• InChI: InChI=1S/C30H48O3/c1-8-29-19-30(29)17-16-27(6)22(20(2)10-9-14-26(4,5)33)13-15-28(27,7)24(30)12-11-23(29)21(3)18-25(31)32/h9,14,20,22-24,33H,3,8,10-13,15-19H2,1-2,4-7H3,(H,31,32)/b14-9+/t20-,22-,23+,24+,27-,28+,29-,30+/m1/s1
• InChI Key: KLHFFDVSCUGUQZ-YBJPUULCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₃
• Molecular Weight: 456.70 g/mol
• Exact Mass: 456.36034539 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 8.30

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:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.62%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.99%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.03%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.56%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.15%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.94%	93.00%
CHEMBL233	P35372	Mu opioid receptor	90.55%	97.93%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	90.05%	82.05%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.97%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.19%	89.34%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.15%	96.38%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.43%	93.56%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.01%	91.03%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.44%	96.47%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.36%	96.95%
CHEMBL221	P23219	Cyclooxygenase-1	86.23%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	85.46%	91.19%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.29%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.67%	94.45%
CHEMBL2514	O95665	Neurotensin receptor 2	82.39%	100.00%
CHEMBL5028	O14672	ADAM10	82.31%	97.50%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.84%	85.31%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.53%	98.75%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.11%	97.50%
CHEMBL284	P27487	Dipeptidyl peptidase IV	80.73%	95.69%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.38%	100.00%

Plants that contains it

• Kadsura coccinea

Cross-Links

• PubChem: 100923238
• LOTUS: LTS0078524
• wikiData: Q105142621