(3S,5R,8R,9R,10R,12R,13R,14R,16S,17R)-17-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol

Details

• Internal ID: cb5a1b8e-161d-4e18-a25e-1b39d5e1feb5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3S,5R,8R,9R,10R,12R,13R,14R,16S,17R)-17-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1O)C)CC(C4C3(CC(C4C(C)(CC=CC(C)(C)O)O)O)C)O)C)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(C[C@@H]([C@@H]4[C@](C)(C/C=C/C(C)(C)O)O)O)C)O)C)(C)C)O
• InChI: InChI=1S/C30H52O5/c1-25(2,34)12-9-13-30(8,35)24-19(32)17-29(7)23(24)18(31)16-21-27(5)14-11-22(33)26(3,4)20(27)10-15-28(21,29)6/h9,12,18-24,31-35H,10-11,13-17H2,1-8H3/b12-9+/t18-,19+,20+,21-,22+,23-,24+,27+,28-,29-,30+/m1/s1
• InChI Key: XDCOXHMIJKGFNL-HWEDBSGESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₂O₅
• Molecular Weight: 492.70 g/mol
• Exact Mass: 492.38147475 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 5.00

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
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	97.68%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.29%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.99%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.91%	95.93%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	94.51%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.72%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.80%	96.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.00%	100.00%
CHEMBL206	P03372	Estrogen receptor alpha	86.84%	97.64%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.70%	91.11%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	86.57%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.78%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.48%	96.61%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.40%	92.86%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.37%	92.94%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.24%	91.03%
CHEMBL1937	Q92769	Histone deacetylase 2	84.49%	94.75%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	83.95%	97.34%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.91%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	83.50%	90.17%
CHEMBL2179	P04062	Beta-glucocerebrosidase	83.43%	85.31%
CHEMBL1914	P06276	Butyrylcholinesterase	82.86%	95.00%
CHEMBL1871	P10275	Androgen Receptor	81.35%	96.43%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.57%	90.24%
CHEMBL1977	P11473	Vitamin D receptor	80.32%	99.43%

Plants that contains it

• Commiphora confusa

Cross-Links

• PubChem: 11113751
• LOTUS: LTS0058782
• wikiData: Q105325634