3-[(3S,3aS,4R,5aR,6S,7S,9aR,9bR)-4-hydroxy-3-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

Details

• Internal ID: ea225da9-d0f4-490f-a77e-91706242dcfb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: 3-[(3S,3aS,4R,5aR,6S,7S,9aR,9bR)-4-hydroxy-3-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
• SMILES (Canonical): CC(C)C(=C)CCC(C)(C1CCC2(C1C(CC3C2(CCC(C3(C)CCC(=O)O)C(=C)C)C)O)C)O
• SMILES (Isomeric): CC(C)C(=C)CC[C@@](C)([C@H]1CC[C@@]2([C@H]1[C@@H](C[C@H]3[C@]2(CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)O)C)O
• InChI: InChI=1S/C31H52O4/c1-19(2)21(5)10-17-31(9,35)23-12-16-30(8)27(23)24(32)18-25-28(6,14-13-26(33)34)22(20(3)4)11-15-29(25,30)7/h19,22-25,27,32,35H,3,5,10-18H2,1-2,4,6-9H3,(H,33,34)/t22-,23-,24+,25+,27+,28-,29+,30+,31-/m0/s1
• InChI Key: UKFGMZVWMCGUMX-FRQLORBHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₂O₄
• Molecular Weight: 488.70 g/mol
• Exact Mass: 488.38656014 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 7.80

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	99.29%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.39%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.07%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.06%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.20%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.92%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.28%	85.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.73%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.74%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.66%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.52%	96.77%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.05%	93.00%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	86.01%	92.26%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.48%	96.47%
CHEMBL221	P23219	Cyclooxygenase-1	83.59%	90.17%
CHEMBL5028	O14672	ADAM10	83.56%	97.50%
CHEMBL2996	Q05655	Protein kinase C delta	83.33%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.92%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	81.65%	91.19%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	81.11%	98.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.05%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.04%	100.00%

Plants that contains it

• Alnus serrulatoides

Cross-Links

• PubChem: 162957207
• LOTUS: LTS0188920
• wikiData: Q105274497