[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-17-yl] acetate

Details

• Internal ID: 80e22591-4278-4047-b42d-ae978f01bc78
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives
• IUPAC Name: [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-17-yl] acetate
• SMILES (Canonical): CC(C)C(C)C1(CC1C(C)C2CCC3C2(C(C(C4C3C(C5C6(C4(CCC(C6)O)C)O5)O)O)OC(=O)C)C)C
• SMILES (Isomeric): CC(C)C(C)C1(CC1C(C)C2CCC3C2(C(C(C4C3C(C5C6(C4(CCC(C6)O)C)O5)O)O)OC(=O)C)C)C
• InChI: InChI=1S/C32H52O6/c1-15(2)17(4)29(6)14-22(29)16(3)20-9-10-21-23-24(26(36)27(31(20,21)8)37-18(5)33)30(7)12-11-19(34)13-32(30)28(38-32)25(23)35/h15-17,19-28,34-36H,9-14H2,1-8H3
• InChI Key: DDLFXAOVNKGXCB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂O₆
• Molecular Weight: 532.80 g/mol
• Exact Mass: 532.37638937 g/mol
• Topological Polar Surface Area (TPSA): 99.50 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 4.58
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9691	96.91%
Caco-2	-	0.7387	73.87%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6719	67.19%
OATP2B1 inhibitior	-	0.7186	71.86%
OATP1B1 inhibitior	+	0.8550	85.50%
OATP1B3 inhibitior	+	0.8727	87.27%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8571	85.71%
BSEP inhibitior	-	0.5874	58.74%
P-glycoprotein inhibitior	+	0.5934	59.34%
P-glycoprotein substrate	-	0.5253	52.53%
CYP3A4 substrate	+	0.7129	71.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8293	82.93%
CYP3A4 inhibition	-	0.6465	64.65%
CYP2C9 inhibition	-	0.5978	59.78%
CYP2C19 inhibition	-	0.6164	61.64%
CYP2D6 inhibition	-	0.9560	95.60%
CYP1A2 inhibition	-	0.5462	54.62%
CYP2C8 inhibition	+	0.6490	64.90%
CYP inhibitory promiscuity	-	0.9608	96.08%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6551	65.51%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9293	92.93%
Skin irritation	-	0.5207	52.07%
Skin corrosion	-	0.9154	91.54%
Ames mutagenesis	+	0.5698	56.98%
Human Ether-a-go-go-Related Gene inhibition	-	0.4662	46.62%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.5937	59.37%
skin sensitisation	-	0.8304	83.04%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.6932	69.32%
Acute Oral Toxicity (c)	III	0.3238	32.38%
Estrogen receptor binding	+	0.6735	67.35%
Androgen receptor binding	+	0.7126	71.26%
Thyroid receptor binding	-	0.5311	53.11%
Glucocorticoid receptor binding	+	0.6303	63.03%
Aromatase binding	+	0.7058	70.58%
PPAR gamma	+	0.6101	61.01%
Honey bee toxicity	-	0.6125	61.25%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5455	54.55%
Fish aquatic toxicity	+	0.9715	97.15%

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	98.63%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.59%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.30%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.29%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.81%	85.14%
CHEMBL204	P00734	Thrombin	92.53%	96.01%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	92.41%	89.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.96%	97.25%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	90.71%	95.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.01%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.75%	95.89%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	89.55%	97.47%
CHEMBL2581	P07339	Cathepsin D	89.52%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.23%	96.38%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.13%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	85.96%	91.19%
CHEMBL259	P32245	Melanocortin receptor 4	85.62%	95.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.60%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.44%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.16%	99.23%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.07%	89.50%
CHEMBL5255	O00206	Toll-like receptor 4	84.57%	92.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.40%	96.61%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.39%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.32%	82.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.10%	97.14%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.96%	94.33%
CHEMBL221	P23219	Cyclooxygenase-1	82.96%	90.17%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.74%	93.04%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.72%	97.28%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.57%	97.09%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.32%	99.18%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.72%	91.24%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.69%	82.69%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.96%	92.78%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.39%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73837345
• LOTUS: LTS0256223
• wikiData: Q104976495