[6-hydroxy-17-[2-hydroxy-6-methyl-7-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)oxyhept-5-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]phenanthren-3-yl] acetate

Details

• Internal ID: 07b6ce1a-7833-458a-8dc4-319e2f7e2522
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [6-hydroxy-17-[2-hydroxy-6-methyl-7-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)oxyhept-5-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]phenanthren-3-yl] acetate
• SMILES (Canonical): CC(=CCCC(C)(C1CCC2(C1CCC3C2(CC(C4C3(CCC(C4(C)C)OC(=O)C)C)O)C)C)O)COC5C(C(C(C(O5)OC)O)O)O
• SMILES (Isomeric): CC(=CCCC(C)(C1CCC2(C1CCC3C2(CC(C4C3(CCC(C4(C)C)OC(=O)C)C)O)C)C)O)COC5C(C(C(C(O5)OC)O)O)O
• InChI: InChI=1S/C38H64O10/c1-21(20-46-33-30(43)28(41)29(42)32(45-9)48-33)11-10-16-38(8,44)24-14-18-36(6)23(24)12-13-26-35(5)17-15-27(47-22(2)39)34(3,4)31(35)25(40)19-37(26,36)7/h11,23-33,40-44H,10,12-20H2,1-9H3
• InChI Key: WUKFJZAEWTURTE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₄O₁₀
• Molecular Weight: 680.90 g/mol
• Exact Mass: 680.44994823 g/mol
• Topological Polar Surface Area (TPSA): 155.00 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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.35%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.11%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.23%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.47%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.86%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.67%	97.09%
CHEMBL2179	P04062	Beta-glucocerebrosidase	91.50%	85.31%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.31%	95.89%
CHEMBL204	P00734	Thrombin	89.40%	96.01%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.11%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.60%	86.33%
CHEMBL2581	P07339	Cathepsin D	86.38%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.09%	96.61%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.30%	92.62%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.63%	89.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.46%	97.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.67%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.27%	89.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.89%	97.28%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.37%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.54%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.50%	94.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.22%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.54%	91.07%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.28%	99.17%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.01%	89.05%

Plants that contains it

• Hedera rhombea

Cross-Links

• PubChem: 162945527
• LOTUS: LTS0076842
• wikiData: Q105313113