(1S,3R,6S,8R,9S,11S,12S,14R,15R,16R)-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol

Details

• Internal ID: d8ac166c-ca95-4191-9f8b-353195d09a6c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (1S,3R,6S,8R,9S,11S,12S,14R,15R,16R)-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol
• SMILES (Canonical): CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)O)C
• SMILES (Isomeric): C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@H]([C@@H]2[C@@]6(CC[C@@H](O6)C(C)(C)O)C)O)C)O)(C)C)O
• InChI: InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17-,18+,19-,20-,21+,22-,23-,26+,27-,28-,29-,30+/m0/s1
• InChI Key: WENNXORDXYGDTP-MWEFBXKJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₅
• Molecular Weight: 490.70 g/mol
• Exact Mass: 490.36582469 g/mol
• Topological Polar Surface Area (TPSA): 90.20 Ų
• XlogP: 4.40

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.73%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.72%	91.11%
CHEMBL204	P00734	Thrombin	93.87%	96.01%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.23%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.20%	96.61%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.48%	96.95%
CHEMBL284	P27487	Dipeptidyl peptidase IV	89.81%	95.69%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.74%	95.58%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.73%	94.45%
CHEMBL1914	P06276	Butyrylcholinesterase	88.49%	95.00%
CHEMBL1871	P10275	Androgen Receptor	88.24%	96.43%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.87%	96.77%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	87.42%	97.31%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.11%	82.69%
CHEMBL259	P32245	Melanocortin receptor 4	86.47%	95.38%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	86.25%	95.42%
CHEMBL240	Q12809	HERG	85.66%	89.76%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.24%	100.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.75%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.73%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.39%	89.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.96%	83.57%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.37%	85.30%
CHEMBL2996	Q05655	Protein kinase C delta	82.32%	97.79%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.17%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.04%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.73%	95.89%

Plants that contains it

• Astragalus taschkendicus

Cross-Links

• PubChem: 132399067
• LOTUS: LTS0272195
• wikiData: Q105303199