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CID 85294805

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 09b85435-842c-4113-922c-156d10dfc7a7
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
IUPAC Name
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(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) 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(C(O2)CO)O)O)O)OC2C(C(C(C(O2)C)O)O)O)O)O)O)C)C)C)C)OC1=O
InChI InChI=1S/C59H94O28/c1-23-16-58(86-48(23)75)17-24(2)59(87-58)15-14-56(6)27-8-9-32-54(4,26(27)10-13-57(56,59)7)12-11-33(55(32,5)22-62)82-50-43(73)41(71)37(67)31(81-50)21-77-52-46(35(65)28(63)20-76-52)84-53-47(85-49-42(72)39(69)34(64)25(3)78-49)45(38(68)30(19-61)80-53)83-51-44(74)40(70)36(66)29(18-60)79-51/h23-25,28-47,49-53,60-74H,8-22H2,1-7H3
InChI Key CMHXUBSOBRQNSP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H94O28
Molecular Weight 1251.40 g/mol
Exact Mass 1250.59316234 g/mol
Topological Polar Surface Area (TPSA) 431.00 Ų
XlogP -3.20
Atomic LogP (AlogP) -3.68
H-Bond Acceptor 28
H-Bond Donor 15
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 85294805

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8294 82.94%
Caco-2 - 0.8689 86.89%
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 + 0.8118 81.18%
OATP1B3 inhibitior + 0.8670 86.70%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9524 95.24%
P-glycoprotein inhibitior + 0.7446 74.46%
P-glycoprotein substrate + 0.6797 67.97%
CYP3A4 substrate + 0.7429 74.29%
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 + 0.7538 75.38%
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 - 0.8991 89.91%
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 + 0.8128 81.28%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7625 76.25%
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 - 0.6357 63.57%
Acute Oral Toxicity (c) I 0.4770 47.70%
Estrogen receptor binding + 0.8058 80.58%
Androgen receptor binding + 0.7630 76.30%
Thyroid receptor binding + 0.6030 60.30%
Glucocorticoid receptor binding + 0.7639 76.39%
Aromatase binding + 0.6801 68.01%
PPAR gamma + 0.8190 81.90%
Honey bee toxicity - 0.6308 63.08%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9416 94.16%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 99.18% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 95.24% 95.93%
CHEMBL2581 P07339 Cathepsin D 93.39% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.20% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.17% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.04% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.75% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.33% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.27% 91.24%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.25% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.59% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 87.96% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.67% 95.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.46% 96.61%
CHEMBL259 P32245 Melanocortin receptor 4 87.38% 95.38%
CHEMBL1871 P10275 Androgen Receptor 87.04% 96.43%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.24% 91.07%
CHEMBL1951 P21397 Monoamine oxidase A 86.05% 91.49%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.02% 92.88%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.95% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 83.40% 92.50%
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%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.73% 96.00%
CHEMBL1902 P62942 FK506-binding protein 1A 81.56% 97.05%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.80% 86.92%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Scilla luciliae

Cross-Links

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PubChem 85294805
LOTUS LTS0195655
wikiData Q104990331