17-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol

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	ecca5a73-f7f5-454e-a701-08148579b932
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives
IUPAC Name	17-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
SMILES (Canonical)	CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2CCC4C3(CC(C(C4)O)O)C)C)O)O
SMILES (Isomeric)	CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2CCC4C3(CC(C(C4)O)O)C)C)O)O
InChI	InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3
InChI Key	VXBLCLVRWCLEOX-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₈H₅₀O₄
Molecular Weight	450.70 g/mol
Exact Mass	450.37091007 g/mol
Topological Polar Surface Area (TPSA)	80.90 Å²
XlogP	6.30

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	97.64%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.70%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.68%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.62%	91.11%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.98%	98.05%
CHEMBL237	P41145	Kappa opioid receptor	90.37%	98.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.07%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	89.90%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.60%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.97%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	86.08%	97.79%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.26%	85.14%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.97%	92.88%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	83.84%	99.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.42%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.29%	96.77%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.92%	89.05%
CHEMBL226	P30542	Adenosine A1 receptor	82.80%	95.93%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.70%	92.86%
CHEMBL4581	P52732	Kinesin-like protein 1	81.79%	93.18%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.57%	95.36%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.10%	95.58%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.88%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.88%	97.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.82%	82.69%
CHEMBL1914	P06276	Butyrylcholinesterase	80.73%	95.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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