(1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,17R,18R,23R)-17-hydroxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one

Details

• Internal ID: 3568a367-700c-4439-875d-782f25f94267
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,17R,18R,23R)-17-hydroxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
• SMILES (Canonical): CC1(CCC23C(C1)C4(C5C(O5)C6C7(CCC(C(C7CCC6(C4(CC2O)C)C)(C)CO)OC8C(C(C(CO8)O)O)O)C)OC3=O)C
• SMILES (Isomeric): C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2[C@H]4[C@H](O4)[C@@]56[C@]3(C[C@H]([C@@]7([C@H]5CC(CC7)(C)C)C(=O)O6)O)C)C)(C)CO)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O
• InChI: InChI=1S/C35H54O10/c1-29(2)11-12-34-19(13-29)35(45-28(34)41)26-24(44-26)25-30(3)9-8-21(43-27-23(40)22(39)17(37)15-42-27)31(4,16-36)18(30)7-10-32(25,5)33(35,6)14-20(34)38/h17-27,36-40H,7-16H2,1-6H3/t17-,18+,19+,20+,21-,22-,23+,24-,25+,26-,27-,30-,31-,32+,33-,34+,35+/m0/s1
• InChI Key: KPDWRBIMRAFVNS-HPJLPVERSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₄O₁₀
• Molecular Weight: 634.80 g/mol
• Exact Mass: 634.37169792 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: 2.70

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	93.19%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.12%	97.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.50%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.95%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.81%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.52%	91.07%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.08%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.46%	82.69%
CHEMBL2581	P07339	Cathepsin D	85.20%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.16%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.15%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.14%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.96%	96.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.95%	89.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.78%	97.36%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.37%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.29%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.03%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.88%	94.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.11%	92.62%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.99%	96.77%
CHEMBL1871	P10275	Androgen Receptor	81.54%	96.43%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.06%	92.78%

Plants that contains it

• Caulophyllum thalictroides

Cross-Links

• PubChem: 45270110
• LOTUS: LTS0152828
• wikiData: Q105144135