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

Details

• Internal ID: f1969b11-5d09-4883-a857-822ca2bc3cb8
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
• IUPAC Name: [17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-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)C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C
• SMILES (Isomeric): CC(C)C(C)C=CC(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/h8-10,19-21,24-28H,11-18H2,1-7H3
• InChI Key: YAXRKAKOIWXVHL-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: 8.60
• Atomic LogP (AlogP): 7.98
• 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	-	0.5529	55.29%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6935	69.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9277	92.77%
OATP1B3 inhibitior	+	0.9179	91.79%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9321	93.21%
P-glycoprotein inhibitior	+	0.7518	75.18%
P-glycoprotein substrate	-	0.6917	69.17%
CYP3A4 substrate	+	0.7429	74.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8683	86.83%
CYP3A4 inhibition	-	0.8574	85.74%
CYP2C9 inhibition	-	0.8857	88.57%
CYP2C19 inhibition	+	0.7514	75.14%
CYP2D6 inhibition	-	0.9468	94.68%
CYP1A2 inhibition	-	0.8916	89.16%
CYP2C8 inhibition	+	0.5107	51.07%
CYP inhibitory promiscuity	-	0.7872	78.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Warning	0.4822	48.22%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9506	95.06%
Skin irritation	+	0.5884	58.84%
Skin corrosion	-	0.9830	98.30%
Ames mutagenesis	-	0.8344	83.44%
Human Ether-a-go-go-Related Gene inhibition	+	0.7285	72.85%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.5090	50.90%
skin sensitisation	+	0.6416	64.16%
Respiratory toxicity	+	0.9111	91.11%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6608	66.08%
Acute Oral Toxicity (c)	III	0.8233	82.33%
Estrogen receptor binding	+	0.8480	84.80%
Androgen receptor binding	+	0.6652	66.52%
Thyroid receptor binding	-	0.5135	51.35%
Glucocorticoid receptor binding	+	0.6702	67.02%
Aromatase binding	-	0.5229	52.29%
PPAR gamma	+	0.5977	59.77%
Honey bee toxicity	-	0.7022	70.22%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5445	54.45%
Fish aquatic toxicity	+	0.9968	99.68%

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	97.82%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.18%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.05%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.74%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.67%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.26%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.01%	93.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.34%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.77%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	88.96%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.95%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.25%	94.08%
CHEMBL5028	O14672	ADAM10	85.31%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.31%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.31%	91.07%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.73%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.49%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.06%	97.14%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.82%	94.62%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.51%	94.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.99%	86.33%

Plants that contains it

• Baccharoides anthelmintica
• Cajanus cajan
• Zea mays

Cross-Links

• PubChem: 529823
• LOTUS: LTS0221626
• wikiData: Q105345668