[(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-acetyloxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl acetate

Details

• Internal ID: c20b059e-e567-4ab4-8328-b056bbd45492
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: [(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-acetyloxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1(CCC2(CCC3(C4=C(CCC3(C2C1)C)C5(CCC(C(C5CC4=O)(C)C)OC(=O)C)C)C)C)C
• SMILES (Isomeric): CC(=O)OC[C@@]1(CC[C@@]2(CC[C@@]3(C4=C(CC[C@]3([C@@H]2C1)C)[C@]5(CC[C@H](C([C@@H]5CC4=O)(C)C)OC(=O)C)C)C)C)C
• InChI: InChI=1S/C34H52O5/c1-21(35)38-20-30(5)14-15-31(6)16-17-34(9)28-23(10-13-33(34,8)26(31)19-30)32(7)12-11-27(39-22(2)36)29(3,4)25(32)18-24(28)37/h25-27H,10-20H2,1-9H3/t25-,26+,27+,30+,31+,32+,33-,34+/m0/s1
• InChI Key: RLDFDPLBAQSKKF-BWLYRDJQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₂O₅
• Molecular Weight: 540.80 g/mol
• Exact Mass: 540.38147475 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 7.50

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	96.97%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.47%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.83%	82.69%
CHEMBL2581	P07339	Cathepsin D	94.42%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.02%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.83%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.31%	92.94%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.88%	85.14%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.19%	89.05%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	85.85%	94.78%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.59%	94.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.36%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.05%	93.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.83%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	82.49%	91.19%
CHEMBL259	P32245	Melanocortin receptor 4	82.33%	95.38%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.05%	93.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.95%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.28%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.06%	92.62%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.59%	91.24%
CHEMBL221	P23219	Cyclooxygenase-1	80.12%	90.17%

Plants that contains it

• Cucurbita moschata
• Trichosanthes dioica

Cross-Links

• PubChem: 15756406
• LOTUS: LTS0045346
• wikiData: Q105239839