CID 85150831

Details

• Internal ID: 40fc9516-d39d-4599-8fdc-56bc55676bd3
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• SMILES (Canonical): CC1CC2(CC(C3(O2)CCC4(C3(CCC5=C4CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)CO)O)OC2C(C(C(CO2)O)O)OC2C(C(C(O2)CO)O)O)OC2C(C(C(C(O2)C)O)O)O)O)O)O)C)C)C)C)OC1=O
• SMILES (Isomeric): CC1CC2(CC(C3(O2)CCC4(C3(CCC5=C4CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)CO)O)OC2C(C(C(CO2)O)O)OC2C(C(C(O2)CO)O)O)OC2C(C(C(C(O2)C)O)O)O)O)O)O)C)C)C)C)OC1=O
• InChI: InChI=1S/C63H100O31/c1-24-16-62(93-51(24)80)17-25(2)63(94-62)15-14-60(6)28-8-9-34-58(4,27(28)10-13-61(60,63)7)12-11-35(59(34,5)23-66)88-53-46(79)43(76)40(73)33(87-53)22-83-55-48(37(70)29(67)20-81-55)91-57-50(92-52-45(78)42(75)36(69)26(3)84-52)47(41(74)32(19-65)86-57)89-56-49(38(71)30(68)21-82-56)90-54-44(77)39(72)31(18-64)85-54/h24-26,29-50,52-57,64-79H,8-23H2,1-7H3
• InChI Key: CVLDZANZZRYIAV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₁₀₀O₃₁
• Molecular Weight: 1353.40 g/mol
• Exact Mass: 1352.6248564 g/mol
• Topological Polar Surface Area (TPSA): 470.00 Ų
• XlogP: -4.10
• Atomic LogP (AlogP): -4.58
• H-Bond Acceptor: 31
• H-Bond Donor: 16
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8294	82.94%
Caco-2	-	0.8662	86.62%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8220	82.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8127	81.27%
OATP1B3 inhibitior	+	0.8670	86.70%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9424	94.24%
P-glycoprotein inhibitior	+	0.7440	74.40%
P-glycoprotein substrate	+	0.6814	68.14%
CYP3A4 substrate	+	0.7437	74.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8745	87.45%
CYP3A4 inhibition	-	0.9196	91.96%
CYP2C9 inhibition	-	0.9244	92.44%
CYP2C19 inhibition	-	0.9343	93.43%
CYP2D6 inhibition	-	0.9378	93.78%
CYP1A2 inhibition	-	0.9172	91.72%
CYP2C8 inhibition	+	0.7570	75.70%
CYP inhibitory promiscuity	-	0.9444	94.44%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5179	51.79%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.8983	89.83%
Skin irritation	+	0.5497	54.97%
Skin corrosion	-	0.9408	94.08%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8052	80.52%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.7500	75.00%
skin sensitisation	-	0.9231	92.31%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6049	60.49%
Acute Oral Toxicity (c)	I	0.4770	47.70%
Estrogen receptor binding	+	0.7846	78.46%
Androgen receptor binding	+	0.7631	76.31%
Thyroid receptor binding	+	0.6311	63.11%
Glucocorticoid receptor binding	+	0.7799	77.99%
Aromatase binding	+	0.7033	70.33%
PPAR gamma	+	0.8181	81.81%
Honey bee toxicity	-	0.6300	63.00%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9416	94.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.98%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	95.12%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.28%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.72%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.50%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.75%	89.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.71%	97.36%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	91.05%	91.24%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.48%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.42%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.59%	100.00%
CHEMBL1871	P10275	Androgen Receptor	87.86%	96.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.67%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	87.19%	94.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.98%	91.07%
CHEMBL259	P32245	Melanocortin receptor 4	86.77%	95.38%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.28%	92.88%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.25%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.44%	95.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.26%	95.83%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.04%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	82.79%	92.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.56%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.31%	96.00%
CHEMBL1902	P62942	FK506-binding protein 1A	82.25%	97.05%
CHEMBL1951	P21397	Monoamine oxidase A	82.12%	91.49%

Plants that contains it

• Bellevalia paradoxa
• Excoecaria agallocha
• Limonium aureum
• Limonium gmelinii
• Limonium sinense
• Myrica gale
• Pistacia weinmannifolia
• Rhoiptelea chiliantha
• Tellima grandiflora

Cross-Links

• PubChem: 85150831
• LOTUS: LTS0207493
• wikiData: Q104998837