[10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Details

• Internal ID: e4ba980c-4a81-4886-94e0-82f3b34ab6da
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
• IUPAC Name: [10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES (Canonical): CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C
• SMILES (Isomeric): CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C
• InChI: InChI=1S/C30H48O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h10,19,21,24-28H,3,8-9,11-18H2,1-2,4-7H3
• InChI Key: HDXVMNXZJASMLL-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: 9.20
• Atomic LogP (AlogP): 8.13
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

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	-	0.5793	57.93%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6317	63.17%
OATP2B1 inhibitior	-	0.7151	71.51%
OATP1B1 inhibitior	+	0.9258	92.58%
OATP1B3 inhibitior	-	0.7402	74.02%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9541	95.41%
P-glycoprotein inhibitior	+	0.6888	68.88%
P-glycoprotein substrate	-	0.5540	55.40%
CYP3A4 substrate	+	0.7474	74.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.7990	79.90%
CYP2C9 inhibition	-	0.8694	86.94%
CYP2C19 inhibition	+	0.6893	68.93%
CYP2D6 inhibition	-	0.9456	94.56%
CYP1A2 inhibition	-	0.8837	88.37%
CYP2C8 inhibition	+	0.5069	50.69%
CYP inhibitory promiscuity	-	0.6850	68.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5137	51.37%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.9317	93.17%
Skin irritation	+	0.5123	51.23%
Skin corrosion	-	0.9792	97.92%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6466	64.66%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5213	52.13%
skin sensitisation	+	0.5714	57.14%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6935	69.35%
Acute Oral Toxicity (c)	III	0.8493	84.93%
Estrogen receptor binding	+	0.8393	83.93%
Androgen receptor binding	+	0.6318	63.18%
Thyroid receptor binding	-	0.5218	52.18%
Glucocorticoid receptor binding	+	0.7971	79.71%
Aromatase binding	+	0.5622	56.22%
PPAR gamma	+	0.6605	66.05%
Honey bee toxicity	-	0.7096	70.96%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5555	55.55%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.07%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.65%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.67%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.67%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.47%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.39%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.11%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.80%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.18%	92.62%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.80%	89.05%
CHEMBL340	P08684	Cytochrome P450 3A4	85.25%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.20%	93.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.87%	82.69%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.76%	94.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.59%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.78%	93.04%
CHEMBL237	P41145	Kappa opioid receptor	82.52%	98.10%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.84%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.99%	99.17%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	80.76%	94.97%
CHEMBL5028	O14672	ADAM10	80.75%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.65%	95.89%

Plants that contains it

• Aphananthe aspera
• Baccharoides anthelmintica
• Cajanus cajan
• Castanopsis fissa
• Digitalis purpurea
• Dioscorea polystachya
• Platycarya strobilacea
• Wrightia tinctoria
• Zea mays

Cross-Links

• PubChem: 13991204
• LOTUS: LTS0205916
• wikiData: Q105283059