methyl 3-[(3R,3aS,4R,5aR,6S,7S,9aR,9bR)-4-acetyloxy-3-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-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]propanoate

Details

• Internal ID: 40fcf9bb-1980-47ef-a638-b3ec7675b30a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: methyl 3-[(3R,3aS,4R,5aR,6S,7S,9aR,9bR)-4-acetyloxy-3-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-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]propanoate
• SMILES (Canonical): CC(=C)C1CCC2(C(C1(C)CCC(=O)OC)CC(C3C2(CCC3C(C)(CC=CC(C)(C)O)O)C)OC(=O)C)C
• SMILES (Isomeric): CC(=C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)OC)C[C@H]([C@@H]3[C@]2(CC[C@H]3[C@](C)(C/C=C/C(C)(C)O)O)C)OC(=O)C)C
• InChI: InChI=1S/C33H54O6/c1-21(2)23-12-18-31(7)26(30(23,6)17-14-27(35)38-10)20-25(39-22(3)34)28-24(13-19-32(28,31)8)33(9,37)16-11-15-29(4,5)36/h11,15,23-26,28,36-37H,1,12-14,16-20H2,2-10H3/b15-11+/t23-,24+,25+,26+,28+,30-,31+,32+,33-/m0/s1
• InChI Key: QCYLSMCCPZUBCM-CACPWKPASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₄O₆
• Molecular Weight: 546.80 g/mol
• Exact Mass: 546.39203944 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 6.50

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	98.53%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.86%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.27%	97.25%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.10%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.68%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	91.02%	91.07%
CHEMBL2996	Q05655	Protein kinase C delta	90.14%	97.79%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.39%	82.69%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.52%	85.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.51%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	87.40%	91.19%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	86.83%	94.97%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.31%	96.95%
CHEMBL5028	O14672	ADAM10	85.78%	97.50%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	85.64%	95.52%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.66%	94.33%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.23%	94.08%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.22%	97.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.11%	86.33%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.83%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.11%	92.62%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.83%	93.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.03%	89.34%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.80%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.79%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.69%	95.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.66%	94.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.54%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.19%	97.28%

Plants that contains it

• Alnus japonica

Cross-Links

• PubChem: 162886910
• LOTUS: LTS0246580
• wikiData: Q105218660