[10,13,14-Trimethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

Details

• Internal ID: bef271d5-e58a-4f10-ab59-a1c1b1de2f85
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids
• IUPAC Name: [10,13,14-trimethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
• SMILES (Canonical): CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4)OC(=O)C)C)C)C
• SMILES (Isomeric): CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4)OC(=O)C)C)C)C
• InChI: InChI=1S/C30H48O2/c1-20(2)9-8-10-21(3)25-14-17-30(7)27-12-11-23-19-24(32-22(4)31)13-16-28(23,5)26(27)15-18-29(25,30)6/h9,21,23-25H,8,10-19H2,1-7H3
• InChI Key: NINCFRRECKAMLC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₂
• Molecular Weight: 440.70 g/mol
• Exact Mass: 440.365430770 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 8.70
• Atomic LogP (AlogP): 8.41
• 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	+	0.5945	59.45%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6637	66.37%
OATP2B1 inhibitior	-	0.7219	72.19%
OATP1B1 inhibitior	+	0.6943	69.43%
OATP1B3 inhibitior	-	0.5698	56.98%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9746	97.46%
P-glycoprotein inhibitior	+	0.7463	74.63%
P-glycoprotein substrate	-	0.6906	69.06%
CYP3A4 substrate	+	0.6712	67.12%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.8659	86.59%
CYP2C9 inhibition	-	0.8900	89.00%
CYP2C19 inhibition	+	0.6666	66.66%
CYP2D6 inhibition	-	0.9467	94.67%
CYP1A2 inhibition	-	0.9277	92.77%
CYP2C8 inhibition	-	0.6385	63.85%
CYP inhibitory promiscuity	-	0.6517	65.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4964	49.64%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9317	93.17%
Skin irritation	+	0.5372	53.72%
Skin corrosion	-	0.9829	98.29%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7580	75.80%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5395	53.95%
skin sensitisation	+	0.6011	60.11%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.6146	61.46%
Acute Oral Toxicity (c)	III	0.8629	86.29%
Estrogen receptor binding	+	0.8375	83.75%
Androgen receptor binding	+	0.7305	73.05%
Thyroid receptor binding	+	0.6997	69.97%
Glucocorticoid receptor binding	+	0.8247	82.47%
Aromatase binding	+	0.7566	75.66%
PPAR gamma	+	0.7123	71.23%
Honey bee toxicity	-	0.7148	71.48%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6855	68.55%
Fish aquatic toxicity	+	0.9970	99.70%

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	98.38%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.78%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.83%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.24%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.42%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.84%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	90.55%	91.19%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	88.26%	92.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.58%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.86%	95.71%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.56%	94.08%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.99%	92.62%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.86%	89.50%
CHEMBL1937	Q92769	Histone deacetylase 2	84.69%	94.75%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.44%	94.62%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.31%	94.23%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.59%	95.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.46%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.19%	94.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.17%	82.69%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.54%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.65%	95.89%
CHEMBL284	P27487	Dipeptidyl peptidase IV	81.52%	95.69%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.11%	96.47%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.11%	95.56%
CHEMBL5028	O14672	ADAM10	80.58%	97.50%

Plants that contains it

• Wrightia tinctoria

Cross-Links

• PubChem: 14104199
• LOTUS: LTS0137428
• wikiData: Q105179896