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[(3S,8R,9S,10R,11S,12S,13S,14S,17S)-17-acetyl-11-acetyloxy-14-hydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 3-methylbutanoate

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 e09d30c9-3e31-4cfe-b02d-ca48d1cc2471
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(3S,8R,9S,10R,11S,12S,13S,14S,17S)-17-acetyl-11-acetyloxy-14-hydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 3-methylbutanoate
SMILES (Canonical) CC1C(C(CC(O1)OC2CCC3(C4C(CC=C3C2)C5(CCC(C5(C(C4OC(=O)C)OC(=O)CC(C)C)C)C(=O)C)O)C)OC)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)O)OC)OC
SMILES (Isomeric) C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC=C3C2)[C@]5(CC[C@@H]([C@]5([C@@H]([C@H]4OC(=O)C)OC(=O)CC(C)C)C)C(=O)C)O)C)OC)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)O)OC)OC
InChI InChI=1S/C62H100O25/c1-27(2)21-42(66)83-57-55(80-33(8)65)46-37(62(71)20-18-36(28(3)64)61(57,62)10)16-15-34-22-35(17-19-60(34,46)9)81-43-23-38(72-11)51(29(4)76-43)84-44-24-39(73-12)52(30(5)77-44)85-45-25-40(74-13)53(31(6)78-45)86-59-50(70)56(75-14)54(32(7)79-59)87-58-49(69)48(68)47(67)41(26-63)82-58/h15,27,29-32,35-41,43-59,63,67-71H,16-26H2,1-14H3/t29-,30-,31-,32-,35+,36-,37-,38+,39+,40-,41-,43+,44+,45+,46-,47-,48+,49-,50-,51-,52-,53-,54-,55+,56+,57-,58+,59+,60+,61+,62+/m1/s1
InChI Key PXGLRROUIHYIJI-QWIITEPSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C62H100O25
Molecular Weight 1245.40 g/mol
Exact Mass 1244.65536867 g/mol
Topological Polar Surface Area (TPSA) 320.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.68
H-Bond Acceptor 25
H-Bond Donor 6
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,8R,9S,10R,11S,12S,13S,14S,17S)-17-acetyl-11-acetyloxy-14-hydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 3-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8575 85.75%
Caco-2 - 0.8626 86.26%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8457 84.57%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8373 83.73%
OATP1B3 inhibitior + 0.8494 84.94%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6282 62.82%
BSEP inhibitior + 0.9821 98.21%
P-glycoprotein inhibitior + 0.7476 74.76%
P-glycoprotein substrate + 0.7515 75.15%
CYP3A4 substrate + 0.7389 73.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8921 89.21%
CYP3A4 inhibition - 0.8091 80.91%
CYP2C9 inhibition - 0.8262 82.62%
CYP2C19 inhibition - 0.9246 92.46%
CYP2D6 inhibition - 0.9470 94.70%
CYP1A2 inhibition - 0.9084 90.84%
CYP2C8 inhibition + 0.7165 71.65%
CYP inhibitory promiscuity - 0.9519 95.19%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5802 58.02%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.8992 89.92%
Skin irritation + 0.4895 48.95%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7628 76.28%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.9113 91.13%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.7465 74.65%
Acute Oral Toxicity (c) III 0.5565 55.65%
Estrogen receptor binding + 0.7896 78.96%
Androgen receptor binding + 0.7524 75.24%
Thyroid receptor binding + 0.6436 64.36%
Glucocorticoid receptor binding + 0.8121 81.21%
Aromatase binding + 0.7022 70.22%
PPAR gamma + 0.8322 83.22%
Honey bee toxicity - 0.6226 62.26%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5955 59.55%
Fish aquatic toxicity + 0.9454 94.54%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.28% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.83% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.27% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.01% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.69% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.67% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.29% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.58% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 90.59% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.57% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.30% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.21% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 89.89% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.71% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 88.14% 98.10%
CHEMBL226 P30542 Adenosine A1 receptor 86.07% 95.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.87% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 85.82% 92.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.68% 96.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.33% 91.24%
CHEMBL5028 O14672 ADAM10 85.25% 97.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.96% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 84.87% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.29% 94.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.45% 94.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.56% 97.36%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.64% 89.50%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.32% 92.78%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.10% 96.47%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.98% 96.90%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.93% 94.97%

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.
Hoya carnosa

Cross-Links

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PubChem 162963024
LOTUS LTS0241796
wikiData Q105216167