Campesteryl acetate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	e553edba-6656-4ac2-966b-39a782963a9b
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name	[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical)	CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C
SMILES (Isomeric)	C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C
InChI	InChI=1S/C30H50O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h10,19-21,24-28H,8-9,11-18H2,1-7H3/t20-,21-,24+,25+,26-,27+,28+,29+,30-/m1/s1
InChI Key	JOBAYBRAHVTSSW-NTUCOQBPSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₅₀O₂
Molecular Weight	442.70 g/mol
Exact Mass	442.381080833 g/mol
Topological Polar Surface Area (TPSA)	26.30 Å²
XlogP	9.40

Synonyms

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Campesterol acetate

Campesterol, acetate

UNII-7PG68X5ECI

7PG68X5ECI

1900-53-4

Ergost-5-en-3-ol, acetate, (3beta,24R)-

Ergost-5-en-3-ol, 3-acetate, (3beta,24R)-

Ergost-5-en-3-ol, acetate, (3.beta.,24R)-

[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Ergost-5-en-3-yl acetate #

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	98.90%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.02%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.51%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.40%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.74%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.59%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.65%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.30%	93.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.81%	94.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.90%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.27%	97.09%
CHEMBL5028	O14672	ADAM10	81.84%	97.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.73%	94.62%
CHEMBL226	P30542	Adenosine A1 receptor	81.53%	95.93%
CHEMBL340	P08684	Cytochrome P450 3A4	81.22%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.01%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.58%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.20%	89.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Baccharoides anthelmintica

Cajanus cajan

Dioscorea polystachya

Neolitsea sericea

Wrightia tinctoria

Zea mays