(3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

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	4ee8d07f-fc27-4cb1-ad19-9e0f6096c53d
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name	(3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
SMILES (Canonical)	CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
SMILES (Isomeric)	C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C
InChI	InChI=1S/C30H50O/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/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30?/m1/s1
InChI Key	ONQRKEUAIJMULO-BXESYMPZSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₅₀O
Molecular Weight	426.70 g/mol
Exact Mass	426.386166214 g/mol
Topological Polar Surface Area (TPSA)	20.20 Å²
XlogP	9.80

Synonyms

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HY-N7255

MS-27535

PD166745

CS-0110825

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	96.16%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.43%	94.45%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	93.28%	95.58%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.40%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.55%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.67%	96.09%
CHEMBL3837	P07711	Cathepsin L	90.30%	96.61%
CHEMBL1937	Q92769	Histone deacetylase 2	88.01%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.46%	97.09%
CHEMBL233	P35372	Mu opioid receptor	87.37%	97.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.95%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.83%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.52%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.02%	93.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.86%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.87%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.58%	92.86%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.43%	97.50%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	82.39%	94.78%
CHEMBL237	P41145	Kappa opioid receptor	82.27%	98.10%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.18%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.14%	96.61%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	81.33%	99.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.86%	96.38%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.85%	99.18%
CHEMBL236	P41143	Delta opioid receptor	80.29%	99.35%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.16%	82.69%

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.

Actaea simplex

Aglaia elaeagnoidea

Anastrophyllum donnianum

Artocarpus integer

Avena sativa

Azolla nilotica

Baccharoides anthelmintica

Beta vulgaris

Calendula officinalis

Camellia japonica

Camellia sasanqua

Carnegiea gigantea