[17-Acetyloxy-5,10,18-trihydroxy-2,16-dimethyl-15-[1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-13-yl] acetate

Details

• Internal ID: d36c9bdd-e2d3-480f-ac87-e8d393487675
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives
• IUPAC Name: [17-acetyloxy-5,10,18-trihydroxy-2,16-dimethyl-15-[1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-13-yl] acetate
• InChI: InChI=1S/C34H54O8/c1-15(2)17(4)31(7)14-22(31)16(3)21-12-23(40-18(5)35)25-24-26(28(39)29(33(21,25)9)41-19(6)36)32(8)11-10-20(37)13-34(32)30(42-34)27(24)38/h15-17,20-30,37-39H,10-14H2,1-9H3
• InChI Key: XGAPBCXFZLEDCW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₄O₈
• Molecular Weight: 590.80 g/mol
• Exact Mass: 590.38186868 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.12
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9595	95.95%
Caco-2	-	0.7923	79.23%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7094	70.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8628	86.28%
OATP1B3 inhibitior	+	0.8583	85.83%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8321	83.21%
BSEP inhibitior	+	0.6511	65.11%
P-glycoprotein inhibitior	+	0.6838	68.38%
P-glycoprotein substrate	+	0.5634	56.34%
CYP3A4 substrate	+	0.7109	71.09%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8293	82.93%
CYP3A4 inhibition	-	0.5688	56.88%
CYP2C9 inhibition	-	0.6476	64.76%
CYP2C19 inhibition	-	0.6869	68.69%
CYP2D6 inhibition	-	0.9591	95.91%
CYP1A2 inhibition	-	0.6215	62.15%
CYP2C8 inhibition	+	0.5869	58.69%
CYP inhibitory promiscuity	-	0.9740	97.40%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6670	66.70%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9138	91.38%
Skin irritation	-	0.5442	54.42%
Skin corrosion	-	0.9045	90.45%
Ames mutagenesis	+	0.5302	53.02%
Human Ether-a-go-go-Related Gene inhibition	-	0.4663	46.63%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.6058	60.58%
skin sensitisation	-	0.8515	85.15%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.7287	72.87%
Acute Oral Toxicity (c)	III	0.2891	28.91%
Estrogen receptor binding	+	0.7183	71.83%
Androgen receptor binding	+	0.6974	69.74%
Thyroid receptor binding	-	0.5741	57.41%
Glucocorticoid receptor binding	+	0.6232	62.32%
Aromatase binding	+	0.6948	69.48%
PPAR gamma	+	0.6464	64.64%
Honey bee toxicity	-	0.6361	63.61%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5355	53.55%
Fish aquatic toxicity	+	0.9800	98.00%

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	98.40%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.32%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.08%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.94%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.32%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.94%	85.14%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	92.66%	89.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.20%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.73%	90.17%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	89.51%	95.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.51%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.96%	93.56%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.62%	91.24%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.86%	94.08%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.77%	96.38%
CHEMBL2581	P07339	Cathepsin D	86.16%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.92%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	85.74%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.49%	91.07%
CHEMBL259	P32245	Melanocortin receptor 4	85.25%	95.38%
CHEMBL5255	O00206	Toll-like receptor 4	85.08%	92.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.11%	89.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.05%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.93%	99.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.50%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.97%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.82%	82.69%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.46%	97.28%
CHEMBL4302	P08183	P-glycoprotein 1	82.24%	92.98%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.14%	82.50%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	81.85%	99.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.81%	94.33%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.81%	98.75%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.78%	91.03%
CHEMBL204	P00734	Thrombin	81.46%	96.01%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	80.96%	92.95%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.82%	97.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.63%	96.47%
CHEMBL5028	O14672	ADAM10	80.62%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73837348
• LOTUS: LTS0147739
• wikiData: Q105327466