CID 11389287

Details

• Internal ID: 530bc299-079d-4b7c-8d7b-0029f06a4d91
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• SMILES (Canonical): CC1CC2(C(C(C(=O)O2)C)O)OC13CCC4(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)OC1C(C(C(CO1)O)O)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)O)O)O)O)O)O)C)C)C
• SMILES (Isomeric): C[C@@H]1C[C@]2([C@H]([C@H](C(=O)O2)C)O)O[C@@]13CC[C@@]4([C@@]3(CCC5=C4CC[C@@H]6[C@@]5(CC[C@@H]([C@]6(C)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]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)C)C)C
• InChI: InChI=1S/C63H100O32/c1-23-16-63(50(80)24(2)51(81)94-63)95-62(23)15-14-60(6)27-8-9-33-58(4,26(27)10-13-61(60,62)7)12-11-34(59(33,5)22-66)89-53-45(79)42(76)39(73)32(88-53)21-84-55-47(36(70)28(67)19-82-55)92-57-49(93-52-44(78)41(75)35(69)25(3)85-52)46(40(74)31(18-65)87-57)90-56-48(37(71)29(68)20-83-56)91-54-43(77)38(72)30(17-64)86-54/h23-25,28-50,52-57,64-80H,8-22H2,1-7H3/t23-,24-,25+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37+,38+,39-,40-,41-,42+,43-,44-,45-,46+,47-,48-,49-,50+,52+,53+,54+,55+,56+,57+,58-,59-,60+,61+,62+,63-/m1/s1
• InChI Key: XLCIAIDGRAPISZ-WRWMEPJESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₁₀₀O₃₂
• Molecular Weight: 1369.40 g/mol
• Exact Mass: 1368.6197710 g/mol
• Topological Polar Surface Area (TPSA): 490.00 Ų
• XlogP: -5.10
• Atomic LogP (AlogP): -5.61
• H-Bond Acceptor: 32
• H-Bond Donor: 17
• 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	-	0.8661	86.61%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8220	82.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8099	80.99%
OATP1B3 inhibitior	+	0.8670	86.70%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9326	93.26%
P-glycoprotein inhibitior	+	0.7438	74.38%
P-glycoprotein substrate	+	0.6960	69.60%
CYP3A4 substrate	+	0.7469	74.69%
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	+	0.7542	75.42%
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	-	0.8979	89.79%
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	+	0.8143	81.43%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.7625	76.25%
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	-	0.5633	56.33%
Acute Oral Toxicity (c)	I	0.4770	47.70%
Estrogen receptor binding	+	0.7831	78.31%
Androgen receptor binding	+	0.7637	76.37%
Thyroid receptor binding	+	0.6346	63.46%
Glucocorticoid receptor binding	+	0.7757	77.57%
Aromatase binding	+	0.7065	70.65%
PPAR gamma	+	0.8159	81.59%
Honey bee toxicity	-	0.6278	62.78%
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	98.85%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.17%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.67%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.70%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.38%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.26%	95.93%
CHEMBL1937	Q92769	Histone deacetylase 2	92.00%	94.75%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.85%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.84%	89.00%
CHEMBL259	P32245	Melanocortin receptor 4	88.64%	95.38%
CHEMBL1871	P10275	Androgen Receptor	88.13%	96.43%
CHEMBL1951	P21397	Monoamine oxidase A	88.05%	91.49%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.48%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.81%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.56%	94.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.44%	91.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.22%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.27%	86.92%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.41%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.31%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.22%	95.56%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.57%	95.83%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.72%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	81.28%	92.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.16%	91.07%

Plants that contains it

• Bellevalia paradoxa

Cross-Links

• PubChem: 11389287
• LOTUS: LTS0010052
• wikiData: Q105329883