[(1S,3R,6S,8R,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

Details

• Internal ID: 023cba20-4c9a-4930-96e0-fc86e2d9cfae
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [(1S,3R,6S,8R,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
• SMILES (Canonical): CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C)C)C
• SMILES (Isomeric): C[C@H](CCC=C(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)OC(=O)C)C)C
• InChI: InChI=1S/C32H52O2/c1-21(2)10-9-11-22(3)24-14-16-30(8)26-13-12-25-28(5,6)27(34-23(4)33)15-17-31(25)20-32(26,31)19-18-29(24,30)7/h10,22,24-27H,9,11-20H2,1-8H3/t22-,24-,25+,26-,27+,29-,30+,31-,32+/m1/s1
• InChI Key: PQNTWKDHNSWVPU-PLVMLRTPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂O₂
• Molecular Weight: 468.80 g/mol
• Exact Mass: 468.396730897 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 10.30
• Atomic LogP (AlogP): 8.74
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.5942	59.42%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6504	65.04%
OATP2B1 inhibitior	-	0.7162	71.62%
OATP1B1 inhibitior	+	0.7201	72.01%
OATP1B3 inhibitior	-	0.3112	31.12%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9507	95.07%
P-glycoprotein inhibitior	+	0.6069	60.69%
P-glycoprotein substrate	-	0.7502	75.02%
CYP3A4 substrate	+	0.6599	65.99%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8527	85.27%
CYP3A4 inhibition	-	0.8696	86.96%
CYP2C9 inhibition	-	0.8171	81.71%
CYP2C19 inhibition	+	0.6064	60.64%
CYP2D6 inhibition	-	0.9467	94.67%
CYP1A2 inhibition	-	0.8558	85.58%
CYP2C8 inhibition	-	0.7209	72.09%
CYP inhibitory promiscuity	-	0.6464	64.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5402	54.02%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9165	91.65%
Skin irritation	-	0.5112	51.12%
Skin corrosion	-	0.9785	97.85%
Ames mutagenesis	-	0.7728	77.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.8267	82.67%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.7002	70.02%
skin sensitisation	+	0.6024	60.24%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6133	61.33%
Acute Oral Toxicity (c)	III	0.7749	77.49%
Estrogen receptor binding	+	0.8304	83.04%
Androgen receptor binding	+	0.7658	76.58%
Thyroid receptor binding	+	0.5893	58.93%
Glucocorticoid receptor binding	+	0.8023	80.23%
Aromatase binding	+	0.8151	81.51%
PPAR gamma	+	0.7058	70.58%
Honey bee toxicity	-	0.7193	71.93%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6655	66.55%
Fish aquatic toxicity	+	0.9969	99.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.29%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.50%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.89%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.96%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.96%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	89.96%	91.19%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.54%	98.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.17%	89.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.72%	93.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	85.14%	94.78%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.94%	93.56%
CHEMBL3837	P07711	Cathepsin L	84.77%	96.61%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	84.48%	97.47%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.43%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.40%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.07%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.83%	92.62%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.78%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.24%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.02%	91.24%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.79%	82.69%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.76%	82.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.43%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.21%	95.58%
CHEMBL1937	Q92769	Histone deacetylase 2	80.62%	94.75%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.54%	95.71%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.53%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.44%	94.33%

Plants that contains it

• Baccharoides anthelmintica

Cross-Links

• PubChem: 13023740
• LOTUS: LTS0033129
• wikiData: Q105213311