(1S,4R,5R,6R,10S,12S,13S,15S,16S,18S,21R)-15-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-one

Details

• Internal ID: 8991cb5a-3cfa-4e10-ae8c-87d2dd2088f4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1S,4R,5R,6R,10S,12S,13S,15S,16S,18S,21R)-15-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-one
• SMILES (Canonical): CC1CC(=O)OC2C1C3(CCC45CC46CCC(C(C6C(CC5C3(C2)C)O)(C)C)OC7C(C(C(CO7)O)O)O)C
• SMILES (Isomeric): C[C@@H]1CC(=O)O[C@@H]2[C@H]1[C@]3(CC[C@@]45C[C@@]46CC[C@@H](C([C@H]6[C@H](C[C@H]5[C@@]3(C2)C)O)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C
• InChI: InChI=1S/C31H48O8/c1-15-10-21(34)38-18-12-29(5)19-11-16(32)25-27(2,3)20(39-26-24(36)23(35)17(33)13-37-26)6-7-31(25)14-30(19,31)9-8-28(29,4)22(15)18/h15-20,22-26,32-33,35-36H,6-14H2,1-5H3/t15-,16+,17-,18+,19+,20+,22+,23+,24-,25-,26+,28-,29+,30+,31-/m1/s1
• InChI Key: QEXVYSIHQABYBB-MFTYTFMFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₈O₈
• Molecular Weight: 548.70 g/mol
• Exact Mass: 548.33491849 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: 3.30

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	97.55%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.27%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.00%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.80%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.23%	92.94%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.91%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.76%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.62%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.66%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.33%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.20%	89.00%
CHEMBL1902	P62942	FK506-binding protein 1A	84.21%	97.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.77%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.63%	97.14%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.00%	85.14%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.28%	82.38%
CHEMBL2581	P07339	Cathepsin D	81.07%	98.95%
CHEMBL204	P00734	Thrombin	80.96%	96.01%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.78%	92.88%
CHEMBL340	P08684	Cytochrome P450 3A4	80.76%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.34%	99.23%

Plants that contains it

• Astragalus multiceps

Cross-Links

• PubChem: 162946448
• LOTUS: LTS0174614
• wikiData: Q104888887