Cycloartanol, 14-methyl-

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	c0767c42-c01a-454d-bf34-8de09680e370
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name	7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
SMILES (Canonical)	CC(C)CCCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
SMILES (Isomeric)	CC(C)CCCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
InChI	InChI=1S/C30H52O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h20-25,31H,8-19H2,1-7H3
InChI Key	YABASAWVVRQMEU-UHFFFAOYSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₅₂O
Molecular Weight	428.70 g/mol
Exact Mass	428.401816278 g/mol
Topological Polar Surface Area (TPSA)	20.20 Å²
XlogP	10.20

Synonyms

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Cycloartanol, 14-methyl-

SCHEMBL12152356

DTXSID30310366

YABASAWVVRQMEU-UHFFFAOYSA-N

AKOS032948856

(1S,3R,6S,8R,12S,15R,16R)-7,7,12,16-Tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

1-(1,5-Dimethylhexyl)-3a,6,6,12a-tetramethyltetradecahydro-1H-cyclopenta[a]cyclopropa[e]phenanthren-7-ol #

7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.0^{1,3.0^{3,8.0^{12,16]octadecan-6-ol

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.00%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.05%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.74%	91.11%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	92.31%	95.58%
CHEMBL2179	P04062	Beta-glucocerebrosidase	90.69%	85.31%
CHEMBL2581	P07339	Cathepsin D	90.66%	98.95%
CHEMBL3837	P07711	Cathepsin L	90.58%	96.61%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.89%	92.86%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.25%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.75%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.91%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.61%	93.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.44%	82.69%
CHEMBL237	P41145	Kappa opioid receptor	84.98%	98.10%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.39%	93.56%
CHEMBL2996	Q05655	Protein kinase C delta	84.33%	97.79%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.28%	96.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.12%	90.24%
CHEMBL226	P30542	Adenosine A1 receptor	83.84%	95.93%
CHEMBL1937	Q92769	Histone deacetylase 2	83.75%	94.75%
CHEMBL4302	P08183	P-glycoprotein 1	83.17%	92.98%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.05%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	82.96%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.51%	90.71%
CHEMBL236	P41143	Delta opioid receptor	82.26%	99.35%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.70%	97.29%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.50%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.26%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.17%	95.89%

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.

Sapium haematospermum