CID 11029658

Details

• Internal ID: 06365ad6-b133-4f66-8abb-c3361a12c577
• 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)OC2C(C(C(C(O2)CO)O)O)O)OC2C(C(C(C(O2)C)O)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[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O)C)C)C)C)OC1=O
• InChI: InChI=1S/C59H94O29/c1-23-15-58(87-48(23)76)16-24(2)59(88-58)14-13-55(5)27-7-8-32-54(4,26(27)9-12-56(55,59)6)11-10-33(57(32,21-62)22-63)83-50-43(74)41(72)37(68)31(82-50)20-78-52-46(35(66)28(64)19-77-52)85-53-47(86-49-42(73)39(70)34(65)25(3)79-49)45(38(69)30(18-61)81-53)84-51-44(75)40(71)36(67)29(17-60)80-51/h23-25,28-47,49-53,60-75H,7-22H2,1-6H3/t23-,24-,25+,28+,29-,30-,31-,32-,33+,34+,35+,36-,37-,38-,39-,40+,41+,42-,43-,44-,45+,46-,47-,49+,50+,51+,52+,53+,54-,55+,56+,58+,59+/m1/s1
• InChI Key: ZTXUUFDGKDNSCK-MXTWSNPRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₄O₂₉
• Molecular Weight: 1267.40 g/mol
• Exact Mass: 1266.58807696 g/mol
• Topological Polar Surface Area (TPSA): 452.00 Ų
• XlogP: -4.40
• Atomic LogP (AlogP): -4.71
• H-Bond Acceptor: 29
• H-Bond Donor: 16
• Rotatable Bonds: 15

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	-	0.8683	86.83%
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	+	0.7980	79.80%
OATP1B3 inhibitior	+	0.8670	86.70%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9485	94.85%
P-glycoprotein inhibitior	+	0.7442	74.42%
P-glycoprotein substrate	+	0.6669	66.69%
CYP3A4 substrate	+	0.7415	74.15%
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	+	0.7468	74.68%
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	-	0.8992	89.92%
Skin irritation	+	0.5497	54.97%
Skin corrosion	-	0.9408	94.08%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8062	80.62%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	-	0.9231	92.31%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6470	64.70%
Acute Oral Toxicity (c)	I	0.4770	47.70%
Estrogen receptor binding	+	0.8097	80.97%
Androgen receptor binding	+	0.7628	76.28%
Thyroid receptor binding	+	0.5959	59.59%
Glucocorticoid receptor binding	+	0.7504	75.04%
Aromatase binding	+	0.6731	67.31%
PPAR gamma	+	0.8133	81.33%
Honey bee toxicity	-	0.6332	63.32%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
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	99.13%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	95.38%	95.93%
CHEMBL2581	P07339	Cathepsin D	94.21%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.76%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.71%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.42%	89.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.43%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.04%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	90.80%	91.49%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.75%	91.24%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.29%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.36%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.67%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.62%	86.33%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.75%	92.88%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.62%	95.50%
CHEMBL259	P32245	Melanocortin receptor 4	86.56%	95.38%
CHEMBL1871	P10275	Androgen Receptor	85.48%	96.43%
CHEMBL5255	O00206	Toll-like receptor 4	84.70%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.34%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	84.05%	94.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.28%	85.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.88%	91.07%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.29%	92.94%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.09%	95.83%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.36%	86.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.26%	94.00%

Plants that contains it

• Scilla peruviana

Cross-Links

• PubChem: 11029658
• LOTUS: LTS0184571
• wikiData: Q105383336