3-Epicabraleadiol

Details

• Internal ID: 305ca4e2-7973-4d5b-af81-39d386308a02
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)C)C
• SMILES (Isomeric): C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)[C@@]5(CC[C@H](O5)C(C)(C)O)C
• InChI: InChI=1S/C30H52O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
• InChI Key: RQBNSDSKUAGBOI-VVGBCXFDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₂O₃
• Molecular Weight: 460.70 g/mol
• Exact Mass: 460.39164552 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 7.20

Synonyms

• 19942-04-2
• Ocotillol II
• (3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• AKOS032962316
• FS-9523
• ETHYL3-(4-AMINO-2-ETHYLTHIOTHIAZOL-5-YL)-3-OXOPROPANOATE

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
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.33%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.93%	97.25%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	88.71%	97.31%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.30%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.58%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.57%	96.77%
CHEMBL204	P00734	Thrombin	86.48%	96.01%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.34%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.15%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.70%	96.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.62%	89.05%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.43%	100.00%
CHEMBL1871	P10275	Androgen Receptor	85.27%	96.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.71%	92.94%
CHEMBL4302	P08183	P-glycoprotein 1	84.03%	92.98%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	81.81%	98.99%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.70%	92.62%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.97%	95.50%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	80.79%	88.81%
CHEMBL259	P32245	Melanocortin receptor 4	80.62%	95.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.55%	91.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.14%	93.04%

Plants that contains it

• Aglaia elliptica
• Camellia japonica
• Ceriops tagal
• Chrysanthemum morifolium
• Dysoxylum cauliflorum
• Mangifera indica
• Phyllanthus flexuosus

Cross-Links

• PubChem: 21575463
• LOTUS: LTS0108949
• wikiData: Q104402138