methyl (2S,3R,3aS,3bS,4R,5aR,6S,8aR,8bR,10aR)-2,3,4-trihydroxy-6-[(2R)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-1,1,3a,8a,8b-pentamethyl-3b,4,5,5a,6,7,8,9,10,10a-decahydro-3H-indeno[5,4-e]indene-2-carboxylate

Details

• Internal ID: e15c15be-b381-457b-8cc1-29b175970577
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: methyl (2S,3R,3aS,3bS,4R,5aR,6S,8aR,8bR,10aR)-2,3,4-trihydroxy-6-[(2R)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-1,1,3a,8a,8b-pentamethyl-3b,4,5,5a,6,7,8,9,10,10a-decahydro-3H-indeno[5,4-e]indene-2-carboxylate
• SMILES (Canonical): CC(=CC(=O)CC(C)(C1CCC2(C1CC(C3C2(CCC4C3(C(C(C4(C)C)(C(=O)OC)O)O)C)C)O)C)O)C
• SMILES (Isomeric): CC(=CC(=O)C[C@](C)([C@H]1CC[C@@]2([C@@H]1C[C@H]([C@H]3[C@]2(CC[C@@H]4[C@@]3([C@H]([C@@](C4(C)C)(C(=O)OC)O)O)C)C)O)C)O)C
• InChI: InChI=1S/C31H50O7/c1-17(2)14-18(32)16-29(7,36)19-10-12-27(5)20(19)15-21(33)23-28(27,6)13-11-22-26(3,4)31(37,25(35)38-9)24(34)30(22,23)8/h14,19-24,33-34,36-37H,10-13,15-16H2,1-9H3/t19-,20+,21+,22-,23-,24+,27+,28+,29+,30-,31-/m0/s1
• InChI Key: FTBVGAOMLLIHDV-YFAXHSEZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₀O₇
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.35565393 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 4.90

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	99.10%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.54%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.26%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.66%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.09%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.66%	91.07%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	90.39%	95.27%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.28%	82.69%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.69%	89.34%
CHEMBL5028	O14672	ADAM10	87.34%	97.50%
CHEMBL2996	Q05655	Protein kinase C delta	87.07%	97.79%
CHEMBL2581	P07339	Cathepsin D	86.50%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	86.43%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.70%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.56%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.37%	97.09%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.30%	97.28%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.12%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.46%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.25%	86.33%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.15%	91.03%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.99%	94.33%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.26%	89.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.65%	96.61%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.20%	91.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.43%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.38%	95.89%
CHEMBL2664	P23526	Adenosylhomocysteinase	80.17%	86.67%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.05%	96.95%

Plants that contains it

• Viburnum dilatatum

Cross-Links

• PubChem: 15329752
• LOTUS: LTS0043553
• wikiData: Q105000961