[(3R,5S,8S,9S,10S,11R,13R,14S,17R)-17-ethenyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 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	4fde0a68-c76e-4185-b2a8-e87078217048
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives
IUPAC Name	[(3R,5S,8S,9S,10S,11R,13R,14S,17R)-17-ethenyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
SMILES (Canonical)	CC(=O)OC1CC2(C(CCC2C3C1C4(CCC(CC4CC3)O)C)C=C)C
SMILES (Isomeric)	CC(=O)O[C@@H]1C[C@@]2([C@H](CC[C@H]2[C@H]3[C@H]1[C@]4(CC[C@H](C[C@@H]4CC3)O)C)C=C)C
InChI	InChI=1S/C23H36O3/c1-5-15-7-9-19-18-8-6-16-12-17(25)10-11-22(16,3)21(18)20(26-14(2)24)13-23(15,19)4/h5,15-21,25H,1,6-13H2,2-4H3/t15-,16-,17+,18-,19-,20+,21+,22-,23+/m0/s1
InChI Key	FEKQZVINQCOTGQ-ZOIYZDMTSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₃H₃₆O₃
Molecular Weight	360.50 g/mol
Exact Mass	360.26644501 g/mol
Topological Polar Surface Area (TPSA)	46.50 Å²
XlogP	5.50

Synonyms

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There are no found synonyms.

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	94.95%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.59%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.82%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.78%	96.38%
CHEMBL340	P08684	Cytochrome P450 3A4	90.63%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.23%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	89.50%	90.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.13%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.28%	97.09%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	81.94%	100.00%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	81.85%	97.53%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.80%	96.77%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.47%	93.04%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.03%	94.33%

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.

Acer buergerianum

Acer platanoides

Achillea crithmifolia

Amelanchier alnifolia

Aronia melanocarpa

Aster tataricus

Berberis vulgaris

Camellia chekiangoleosa