2-[(2-Hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl)oxy]oxane-3,4,5-triol

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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	60018811-e4cd-4d52-9c4b-94f85e0aee07
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name	2-[(2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl)oxy]oxane-3,4,5-triol
SMILES (Canonical)	CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)O)O)C)O2)C(=C)C
SMILES (Isomeric)	CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)O)O)C)O2)C(=C)C
InChI	InChI=1S/C35H54O8/c1-17(2)26-20-14-18(3)27-31(6)12-13-34-16-33(34)11-10-23(41-28-25(38)24(37)19(36)15-40-28)30(4,5)21(33)8-9-22(34)32(31,7)29(39)35(27,42-20)43-26/h18-29,36-39H,1,8-16H2,2-7H3
InChI Key	CVBALRXHSITZGC-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₅H₅₄O₈
Molecular Weight	602.80 g/mol
Exact Mass	602.38186868 g/mol
Topological Polar Surface Area (TPSA)	118.00 Å²
XlogP	5.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.68%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.84%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.58%	96.77%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.50%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.03%	96.09%
CHEMBL325	Q13547	Histone deacetylase 1	90.66%	95.92%
CHEMBL1951	P21397	Monoamine oxidase A	90.54%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.93%	97.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	89.76%	92.88%
CHEMBL1937	Q92769	Histone deacetylase 2	88.91%	94.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.77%	96.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.21%	98.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.14%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.98%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.87%	96.61%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.87%	82.69%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.68%	97.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.65%	95.89%
CHEMBL233	P35372	Mu opioid receptor	84.94%	97.93%
CHEMBL340	P08684	Cytochrome P450 3A4	84.54%	91.19%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.01%	92.86%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.11%	95.50%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.52%	100.00%
CHEMBL206	P03372	Estrogen receptor alpha	82.42%	97.64%
CHEMBL259	P32245	Melanocortin receptor 4	81.53%	95.38%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.43%	89.34%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.22%	97.47%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.21%	89.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.36%	91.24%

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.