3-[(3S,3aR,4R,5aR,6S,7S,9aR,9bR)-4-[(2R,3R,4S,5S)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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: bb6c5b93-e898-40cd-9353-885de7286360
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: 3-[(3S,3aR,4R,5aR,6S,7S,9aR,9bR)-4-[(2R,3R,4S,5S)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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)OC4C(C(C(O4)CO)O)OC(=O)C)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@H]4[C@@H]([C@H]([C@@H](O4)CO)O)OC(=O)C)C)O
• InChI: InChI=1S/C38H62O9/c1-21(2)23(5)11-18-38(10,44)26-13-17-37(9)31(26)27(46-34-33(45-24(6)40)32(43)28(20-39)47-34)19-29-35(7,15-14-30(41)42)25(22(3)4)12-16-36(29,37)8/h21,25-29,31-34,39,43-44H,3,5,11-20H2,1-2,4,6-10H3,(H,41,42)/t25-,26-,27+,28-,29+,31-,32-,33+,34+,35-,36+,37+,38-/m0/s1
• InChI Key: DDJNYLNPKUVZPS-KRHVYRKASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₂O₉
• Molecular Weight: 662.90 g/mol
• Exact Mass: 662.43938355 g/mol
• Topological Polar Surface Area (TPSA): 143.00 Ų
• XlogP: 7.40

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.01%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.39%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.93%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.52%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.42%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.67%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.06%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	91.88%	97.79%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.11%	96.61%
CHEMBL5255	O00206	Toll-like receptor 4	89.10%	92.50%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	87.93%	94.97%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	87.64%	94.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.62%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.52%	96.47%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.50%	93.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.32%	86.33%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.75%	97.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.00%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	84.20%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.96%	91.07%
CHEMBL5028	O14672	ADAM10	83.95%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.46%	95.89%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.31%	94.08%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.08%	82.50%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	83.07%	97.86%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.61%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.51%	94.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.17%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.09%	97.14%
CHEMBL237	P41145	Kappa opioid receptor	81.50%	98.10%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.07%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.05%	92.62%

Plants that contains it

• Alnus serrulatoides

Cross-Links

• PubChem: 21596605
• LOTUS: LTS0078344
• wikiData: Q104976433