[(3S,5S,8R,9S,10S,11S,12S,13S,14S,17S)-11,12-diacetyloxy-17-[(1S)-1-acetyloxyethyl]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

Details

• Internal ID: e2c90ae9-01e0-4b09-baf4-71b2a78aacdf
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
• IUPAC Name: [(3S,5S,8R,9S,10S,11S,12S,13S,14S,17S)-11,12-diacetyloxy-17-[(1S)-1-acetyloxyethyl]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
• InChI: InChI=1S/C29H44O9/c1-15(35-16(2)30)22-11-13-29(34)23-9-8-20-14-21(36-17(3)31)10-12-27(20,6)24(23)25(37-18(4)32)26(28(22,29)7)38-19(5)33/h15,20-26,34H,8-14H2,1-7H3/t15-,20-,21-,22+,23+,24+,25-,26+,27-,28-,29-/m0/s1
• InChI Key: ZYGWDILNMSOWBD-SLXYBXNOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₄O₉
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.29853298 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.73
• H-Bond Acceptor: 9
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9834	98.34%
Caco-2	-	0.7361	73.61%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8043	80.43%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.9154	91.54%
OATP1B3 inhibitior	+	0.9122	91.22%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6821	68.21%
BSEP inhibitior	+	0.9580	95.80%
P-glycoprotein inhibitior	+	0.7101	71.01%
P-glycoprotein substrate	-	0.5614	56.14%
CYP3A4 substrate	+	0.7191	71.91%
CYP2C9 substrate	-	0.6408	64.08%
CYP2D6 substrate	-	0.8633	86.33%
CYP3A4 inhibition	-	0.8147	81.47%
CYP2C9 inhibition	-	0.8884	88.84%
CYP2C19 inhibition	-	0.6485	64.85%
CYP2D6 inhibition	-	0.9783	97.83%
CYP1A2 inhibition	+	0.5305	53.05%
CYP2C8 inhibition	-	0.6954	69.54%
CYP inhibitory promiscuity	-	0.9877	98.77%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6354	63.54%
Eye corrosion	-	0.9925	99.25%
Eye irritation	-	0.9206	92.06%
Skin irritation	+	0.7185	71.85%
Skin corrosion	-	0.8954	89.54%
Ames mutagenesis	-	0.6737	67.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4308	43.08%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5960	59.60%
skin sensitisation	-	0.8983	89.83%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.5063	50.63%
Acute Oral Toxicity (c)	III	0.3878	38.78%
Estrogen receptor binding	+	0.7858	78.58%
Androgen receptor binding	+	0.6650	66.50%
Thyroid receptor binding	-	0.5805	58.05%
Glucocorticoid receptor binding	+	0.6599	65.99%
Aromatase binding	+	0.6565	65.65%
PPAR gamma	+	0.6570	65.70%
Honey bee toxicity	-	0.6468	64.68%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5155	51.55%
Fish aquatic toxicity	+	0.9834	98.34%

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	98.46%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.63%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	96.62%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.44%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.23%	96.38%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.92%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	91.75%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.97%	91.11%
CHEMBL204	P00734	Thrombin	88.96%	96.01%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.20%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.50%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	87.41%	97.79%
CHEMBL237	P41145	Kappa opioid receptor	87.07%	98.10%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	86.99%	95.36%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.47%	89.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.81%	100.00%
CHEMBL3837	P07711	Cathepsin L	85.35%	96.61%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.32%	85.14%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	84.76%	91.65%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	84.46%	92.95%
CHEMBL5255	O00206	Toll-like receptor 4	84.23%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.15%	95.89%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.74%	98.05%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.30%	94.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.83%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.81%	97.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.79%	89.05%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	81.39%	99.17%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	81.37%	97.53%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.27%	97.14%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.14%	95.71%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.91%	94.62%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.75%	96.47%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	80.72%	95.27%
CHEMBL2581	P07339	Cathepsin D	80.57%	98.95%
CHEMBL5028	O14672	ADAM10	80.09%	97.50%

Plants that contains it

• Marsdenia roylei

Cross-Links

• PubChem: 163106968
• LOTUS: LTS0265756
• wikiData: Q105386141