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

Details

• Internal ID: 7d428fe8-9999-4d68-8901-e5bdb2115c6c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
• IUPAC Name: [17-(5,6-dimethylhept-1-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• InChI: InChI=1S/C30H50O2/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/h19-20,23-28H,4,8-18H2,1-3,5-7H3
• InChI Key: AIDAHBIRMBDMGU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₂
• Molecular Weight: 442.70 g/mol
• Exact Mass: 442.381080833 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 10.00
• Atomic LogP (AlogP): 8.21
• 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	-	0.6176	61.76%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6179	61.79%
OATP2B1 inhibitior	-	0.5727	57.27%
OATP1B1 inhibitior	+	0.8074	80.74%
OATP1B3 inhibitior	-	0.7148	71.48%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.8259	82.59%
P-glycoprotein inhibitior	+	0.6262	62.62%
P-glycoprotein substrate	-	0.6838	68.38%
CYP3A4 substrate	+	0.7551	75.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.7614	76.14%
CYP2C9 inhibition	-	0.8955	89.55%
CYP2C19 inhibition	+	0.6759	67.59%
CYP2D6 inhibition	-	0.9515	95.15%
CYP1A2 inhibition	-	0.8873	88.73%
CYP2C8 inhibition	-	0.7597	75.97%
CYP inhibitory promiscuity	-	0.6792	67.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5238	52.38%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.8801	88.01%
Skin irritation	+	0.5227	52.27%
Skin corrosion	-	0.9822	98.22%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3646	36.46%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5923	59.23%
skin sensitisation	+	0.6342	63.42%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7096	70.96%
Acute Oral Toxicity (c)	III	0.7714	77.14%
Estrogen receptor binding	+	0.7762	77.62%
Androgen receptor binding	+	0.7595	75.95%
Thyroid receptor binding	+	0.5142	51.42%
Glucocorticoid receptor binding	+	0.7407	74.07%
Aromatase binding	+	0.5554	55.54%
PPAR gamma	+	0.5366	53.66%
Honey bee toxicity	-	0.6766	67.66%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5855	58.55%
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	98.88%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.73%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.88%	82.69%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.71%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.76%	91.11%
CHEMBL237	P41145	Kappa opioid receptor	92.43%	98.10%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.13%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.40%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	90.60%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.36%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.29%	100.00%
CHEMBL2581	P07339	Cathepsin D	88.12%	98.95%
CHEMBL2094135	Q96BI3	Gamma-secretase	86.83%	98.05%
CHEMBL2996	Q05655	Protein kinase C delta	86.75%	97.79%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.01%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.61%	89.05%
CHEMBL233	P35372	Mu opioid receptor	85.61%	97.93%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.38%	96.47%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.39%	89.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.36%	97.50%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.67%	95.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.63%	96.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.35%	96.77%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.32%	95.36%
CHEMBL4581	P52732	Kinesin-like protein 1	80.65%	93.18%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.57%	94.33%
CHEMBL5028	O14672	ADAM10	80.14%	97.50%

Plants that contains it

• Achillea nobilis

Cross-Links

• PubChem: 162972662
• LOTUS: LTS0042983
• wikiData: Q104912651