[(1S,3R,5S,7R,8R,9R,10S,13S,17S)-1,7-diacetyloxy-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

Details

• Internal ID: 16cea035-8e18-4c6c-a465-4a415eff644b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(1S,3R,5S,7R,8R,9R,10S,13S,17S)-1,7-diacetyloxy-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
• SMILES (Canonical): CC(=O)OC1CC2C(C(CC(C2(C3C1(C4=CCC(C4(CC3)C)C5CC(C(C(OC5)(C)C)O)O)C)C)OC(=O)C)OC(=O)C6=CC=CC=C6)(C)C
• SMILES (Isomeric): CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@@H]5C[C@H]([C@@H](C(OC5)(C)C)O)O)C)([C@H](C[C@H](C2(C)C)OC(=O)C6=CC=CC=C6)OC(=O)C)C
• InChI: InChI=1S/C41H58O9/c1-23(42)48-33-20-31-37(3,4)32(50-36(46)25-13-11-10-12-14-25)21-34(49-24(2)43)41(31,9)30-17-18-39(7)27(15-16-29(39)40(30,33)8)26-19-28(44)35(45)38(5,6)47-22-26/h10-14,16,26-28,30-35,44-45H,15,17-22H2,1-9H3/t26-,27+,28-,30+,31+,32-,33-,34+,35+,39+,40+,41-/m1/s1
• InChI Key: LCWARTZNQSKAAQ-LORRUVOPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₈O₉
• Molecular Weight: 694.90 g/mol
• Exact Mass: 694.40808342 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 6.70

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
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.36%	86.33%
CHEMBL2581	P07339	Cathepsin D	93.07%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.74%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.21%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.54%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	90.54%	91.19%
CHEMBL5028	O14672	ADAM10	90.49%	97.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	90.47%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.37%	94.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.35%	97.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.29%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	85.82%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.72%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.65%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.48%	95.56%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	85.41%	88.84%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.84%	100.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.74%	83.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.33%	89.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.22%	81.11%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	82.14%	89.23%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.75%	94.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.27%	85.14%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	80.06%	91.65%

Plants that contains it

• Azadirachta indica
• Melia azedarach
• Melia volkensii

Cross-Links

• PubChem: 21600035
• LOTUS: LTS0184218
• wikiData: Q105150024