Cycloartanol

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	e74641a9-80e5-4667-a4e1-25a8b5f3e739
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name	(1S,3R,6S,8R,11S,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
SMILES (Canonical)	CC(C)CCCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
SMILES (Isomeric)	C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](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/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1
InChI Key	YABASAWVVRQMEU-YBXTVTTCSA-N
Popularity	9 references 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
Atomic LogP (AlogP)	8.25
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	5

Synonyms

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4657-58-3

3beta-Cycloartanol

NSC-226173

UNII-52G6Q1IW86

9,19-Cyclolanostan-3beta-ol

52G6Q1IW86

9,19-Cyclo-9beta-lanostan-3beta-ol

9,19-Cyclolanostan-3-ol, (3beta)-

9beta,19-cyclo-lanostan-3beta-ol

(1S,3R,6S,8R,11S,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

There are more than 10 synonyms. If you wish to see them all click here.

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 (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.5260	52.60%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.5138	51.38%
OATP2B1 inhibitior	-	0.5802	58.02%
OATP1B1 inhibitior	+	0.9283	92.83%
OATP1B3 inhibitior	+	0.9460	94.60%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.4570	45.70%
P-glycoprotein inhibitior	-	0.7034	70.34%
P-glycoprotein substrate	-	0.6278	62.78%
CYP3A4 substrate	+	0.6243	62.43%
CYP2C9 substrate	-	0.6107	61.07%
CYP2D6 substrate	+	0.3493	34.93%
CYP3A4 inhibition	-	0.8770	87.70%
CYP2C9 inhibition	-	0.5784	57.84%
CYP2C19 inhibition	-	0.7612	76.12%
CYP2D6 inhibition	-	0.9581	95.81%
CYP1A2 inhibition	-	0.6193	61.93%
CYP2C8 inhibition	-	0.7828	78.28%
CYP inhibitory promiscuity	-	0.8272	82.72%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6770	67.70%
Eye corrosion	-	0.9765	97.65%
Eye irritation	-	0.8621	86.21%
Skin irritation	+	0.5655	56.55%
Skin corrosion	-	0.9019	90.19%
Ames mutagenesis	-	0.8037	80.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4859	48.59%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.6843	68.43%
skin sensitisation	+	0.5421	54.21%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.8560	85.60%
Acute Oral Toxicity (c)	III	0.7556	75.56%
Estrogen receptor binding	+	0.8488	84.88%
Androgen receptor binding	+	0.7414	74.14%
Thyroid receptor binding	+	0.6455	64.55%
Glucocorticoid receptor binding	+	0.7906	79.06%
Aromatase binding	+	0.6825	68.25%
PPAR gamma	+	0.5551	55.51%
Honey bee toxicity	-	0.8415	84.15%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9648	96.48%

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

Solanum melongena