[6-[5-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate

Details

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Internal ID 9857d9fd-3ffb-4da0-9adf-315e1a10479f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name [6-[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(CO8)(CO)O)O)O)OC9C(C(C(C(O9)C)OC(=O)C)O)O)C)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(CO8)(CO)O)O)O)OC9C(C(C(C(O9)C)OC(=O)C)O)O)C)C)C)OC1
InChI InChI=1S/C46H72O17/c1-21-9-14-46(56-18-21)22(2)32-30(63-46)16-29-27-8-7-25-15-26(10-12-43(25,5)28(27)11-13-44(29,32)6)59-41-38(62-40-34(51)33(50)36(23(3)57-40)58-24(4)49)35(52)37(31(17-47)60-41)61-42-39(53)45(54,19-48)20-55-42/h7,21-23,26-42,47-48,50-54H,8-20H2,1-6H3
InChI Key VTZQIDMQFKKHPM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H72O17
Molecular Weight 897.10 g/mol
Exact Mass 896.47695082 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 1.43
H-Bond Acceptor 17
H-Bond Donor 7
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[5-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate

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 - 0.8877 88.77%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8220 82.20%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8704 87.04%
OATP1B3 inhibitior + 0.8670 86.70%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9516 95.16%
P-glycoprotein inhibitior + 0.7407 74.07%
P-glycoprotein substrate + 0.6496 64.96%
CYP3A4 substrate + 0.7632 76.32%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8822 88.22%
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 + 0.7863 78.63%
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 - 0.9115 91.15%
Skin irritation + 0.5497 54.97%
Skin corrosion - 0.9408 94.08%
Ames mutagenesis - 0.7870 78.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7676 76.76%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8250 82.50%
skin sensitisation - 0.9231 92.31%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.6043 60.43%
Acute Oral Toxicity (c) I 0.4770 47.70%
Estrogen receptor binding + 0.8704 87.04%
Androgen receptor binding + 0.7357 73.57%
Thyroid receptor binding - 0.5354 53.54%
Glucocorticoid receptor binding + 0.6500 65.00%
Aromatase binding + 0.6547 65.47%
PPAR gamma + 0.7841 78.41%
Honey bee toxicity - 0.5703 57.03%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5000 50.00%
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
CHEMBL226 P30542 Adenosine A1 receptor 98.49% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.81% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.92% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.39% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.96% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.81% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.34% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.61% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.70% 86.92%
CHEMBL5255 O00206 Toll-like receptor 4 90.45% 92.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.92% 89.05%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 89.29% 94.08%
CHEMBL340 P08684 Cytochrome P450 3A4 89.00% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.79% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.44% 91.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.27% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.69% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.08% 95.89%
CHEMBL2581 P07339 Cathepsin D 87.06% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.73% 94.00%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 85.50% 98.99%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.35% 95.71%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.03% 92.86%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.56% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 83.77% 98.59%
CHEMBL1914 P06276 Butyrylcholinesterase 83.47% 95.00%
CHEMBL5028 O14672 ADAM10 82.92% 97.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.85% 97.50%
CHEMBL332 P03956 Matrix metalloproteinase-1 82.29% 94.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.62% 92.94%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.62% 94.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.89% 96.90%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.88% 97.25%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.65% 94.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.50% 99.23%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.34% 92.32%

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.
Costus afer

Cross-Links

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PubChem 85156484
LOTUS LTS0190176
wikiData Q105293127