CID 101215408

Details

• Internal ID: 0c5982df-17ca-4a18-a221-92053ac98f58
• 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(CO)CO)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)CO)O)O)OC2C(C(CO2)(CO)O)O)O)O)O)C)C)C)C)OC1=O
• SMILES (Isomeric): C[C@@H]1C[C@]2(C[C@H]([C@@]3(O2)CC[C@@]4([C@@]3(CCC5=C4CC[C@@H]6[C@@]5(CC[C@@H](C6(CO)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]2[C@@H]([C@](CO2)(CO)O)O)O)O)O)C)C)C)C)OC1=O
• InChI: InChI=1S/C52H82O24/c1-23-14-51(75-41(23)65)15-24(2)52(76-51)13-12-47(4)26-6-7-30-46(3,25(26)8-11-48(47,52)5)10-9-31(49(30,19-54)20-55)72-42-37(63)35(61)34(60)29(71-42)18-68-43-38(32(58)27(57)17-67-43)73-44-39(36(62)33(59)28(16-53)70-44)74-45-40(64)50(66,21-56)22-69-45/h23-24,27-40,42-45,53-64,66H,6-22H2,1-5H3/t23-,24-,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37-,38-,39-,40+,42+,43+,44+,45+,46-,47+,48+,50-,51+,52+/m1/s1
• InChI Key: ZYGUGEBCHGDGEX-BDXCMKTBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₂O₂₄
• Molecular Weight: 1091.20 g/mol
• Exact Mass: 1090.51960348 g/mol
• Topological Polar Surface Area (TPSA): 372.00 Ų
• XlogP: -3.00
• Atomic LogP (AlogP): -2.92
• H-Bond Acceptor: 24
• H-Bond Donor: 13
• Rotatable Bonds: 13

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	-	0.8712	87.12%
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	+	0.8027	80.27%
OATP1B3 inhibitior	+	0.8670	86.70%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9540	95.40%
P-glycoprotein inhibitior	+	0.7457	74.57%
P-glycoprotein substrate	+	0.6767	67.67%
CYP3A4 substrate	+	0.7458	74.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8793	87.93%
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	+	0.7557	75.57%
CYP inhibitory promiscuity	-	0.9444	94.44%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5179	51.79%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9009	90.09%
Skin irritation	+	0.5497	54.97%
Skin corrosion	-	0.9408	94.08%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8169	81.69%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.9231	92.31%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.6118	61.18%
Acute Oral Toxicity (c)	I	0.4770	47.70%
Estrogen receptor binding	+	0.8051	80.51%
Androgen receptor binding	+	0.7638	76.38%
Thyroid receptor binding	+	0.5679	56.79%
Glucocorticoid receptor binding	+	0.7257	72.57%
Aromatase binding	+	0.6435	64.35%
PPAR gamma	+	0.7970	79.70%
Honey bee toxicity	-	0.6380	63.80%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
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	98.69%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.71%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.56%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.49%	97.25%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	92.94%	91.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.83%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.71%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.05%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.31%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	90.32%	92.88%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.47%	95.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.14%	86.92%
CHEMBL1871	P10275	Androgen Receptor	89.12%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.46%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.33%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.53%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.52%	91.07%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.89%	96.61%
CHEMBL5255	O00206	Toll-like receptor 4	85.46%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.15%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.84%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.86%	97.36%
CHEMBL259	P32245	Melanocortin receptor 4	83.80%	95.38%
CHEMBL220	P22303	Acetylcholinesterase	83.65%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.29%	97.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.03%	96.38%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.64%	92.32%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.38%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.01%	94.45%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.15%	96.90%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.99%	96.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.83%	95.71%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.52%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.18%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.05%	95.83%

Plants that contains it

• Scilla luciliae

Cross-Links

• PubChem: 101215408
• LOTUS: LTS0264282
• wikiData: Q105386132