(1S,2R,3R,5R,10R,11R,14S,15R)-2,6,6,10-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-[(2R,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.01,14.02,11.05,10]octadecan-7-one

Details

• Internal ID: da50902f-9068-4e40-a37b-db3cbe4ed2f8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1S,2R,3R,5R,10R,11R,14S,15R)-2,6,6,10-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-[(2R,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.01,14.02,11.05,10]octadecan-7-one
• SMILES (Canonical): CC(CC(C(C(C)(C)O)O)O)C1CCC23C1(C2)CCC4C3(C(CC5C4(CCC(=O)C5(C)C)C)OC6C(C(C(C(O6)CO)O)O)O)C
• SMILES (Isomeric): C[C@H](C[C@H]([C@@H](C(C)(C)O)O)O)[C@H]1CC[C@@]23[C@]1(C2)CC[C@H]4[C@]3([C@@H](C[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C
• InChI: InChI=1S/C36H60O10/c1-18(14-20(38)29(43)32(4,5)44)19-8-13-36-17-35(19,36)12-9-22-33(6)11-10-24(39)31(2,3)23(33)15-25(34(22,36)7)46-30-28(42)27(41)26(40)21(16-37)45-30/h18-23,25-30,37-38,40-44H,8-17H2,1-7H3/t18-,19-,20-,21-,22-,23+,25-,26-,27+,28-,29+,30+,33-,34+,35+,36-/m1/s1
• InChI Key: MHMLZKBLIXNKLW-CUYKDNRUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₀O₁₀
• Molecular Weight: 652.90 g/mol
• Exact Mass: 652.41864811 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: 3.10

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	99.36%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.69%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.34%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.20%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.85%	96.09%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	89.43%	100.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	88.10%	92.78%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.77%	100.00%
CHEMBL3837	P07711	Cathepsin L	86.39%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.81%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.42%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.33%	96.47%
CHEMBL237	P41145	Kappa opioid receptor	85.14%	98.10%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.91%	93.04%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.84%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.62%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.52%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.49%	86.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.81%	100.00%
CHEMBL5028	O14672	ADAM10	82.74%	97.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.32%	89.50%
CHEMBL226	P30542	Adenosine A1 receptor	82.28%	95.93%
CHEMBL299	P17252	Protein kinase C alpha	81.94%	98.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.91%	99.23%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.23%	91.24%
CHEMBL4105786	P41182	B-cell lymphoma 6 protein	81.04%	92.86%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.80%	90.08%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.25%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	80.16%	97.79%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.12%	92.88%

Plants that contains it

• Dysoxylum cumingianum

Cross-Links

• PubChem: 102062673
• LOTUS: LTS0212430
• wikiData: Q105163870