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[4,5-Dihydroxy-2-[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)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxan-3-yl] acetate

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 156dffc0-56c3-4e6a-9159-069703b5d7cb
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name [4,5-dihydroxy-2-[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)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H72O17/c1-20-9-14-46(56-18-20)21(2)32-30(63-46)16-28-26-8-7-24-15-25(10-12-44(24,5)27(26)11-13-45(28,32)6)59-43-40(62-42-39(58-23(4)48)35(52)33(50)22(3)57-42)37(54)38(31(17-47)60-43)61-41-36(53)34(51)29(49)19-55-41/h7,20-22,25-43,47,49-54H,8-19H2,1-6H3
InChI Key OCAMOXMEKMIFIR-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 1.50
Atomic LogP (AlogP) 1.42
H-Bond Acceptor 17
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

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1220707-33-4

2D Structure

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2D Structure of [4,5-Dihydroxy-2-[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)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-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 - 0.8902 89.02%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8220 82.20%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8786 87.86%
OATP1B3 inhibitior + 0.8670 86.70%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9517 95.17%
P-glycoprotein inhibitior + 0.7355 73.55%
P-glycoprotein substrate + 0.5979 59.79%
CYP3A4 substrate + 0.7597 75.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8766 87.66%
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 + 0.7612 76.12%
CYP inhibitory promiscuity - 0.9444 94.44%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5179 51.79%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9122 91.22%
Skin irritation + 0.5497 54.97%
Skin corrosion - 0.9408 94.08%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7984 79.84%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8750 87.50%
skin sensitisation - 0.9231 92.31%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.8659 86.59%
Acute Oral Toxicity (c) I 0.4770 47.70%
Estrogen receptor binding + 0.8581 85.81%
Androgen receptor binding + 0.7071 70.71%
Thyroid receptor binding - 0.5717 57.17%
Glucocorticoid receptor binding + 0.6333 63.33%
Aromatase binding + 0.6510 65.10%
PPAR gamma + 0.7676 76.76%
Honey bee toxicity - 0.5744 57.44%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5255 52.55%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.40% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.08% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.78% 95.93%
CHEMBL1914 P06276 Butyrylcholinesterase 94.97% 95.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.17% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.73% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.33% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.89% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.67% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.67% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 90.72% 92.50%
CHEMBL2581 P07339 Cathepsin D 87.40% 98.95%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.66% 89.05%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.63% 86.92%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.61% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.29% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.48% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 85.44% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.20% 94.00%
CHEMBL5028 O14672 ADAM10 84.26% 97.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.22% 96.61%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.64% 94.08%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.63% 91.24%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.72% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.45% 97.50%
CHEMBL3401 O75469 Pregnane X receptor 81.71% 94.73%

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.
Ophiopogon japonicus

Cross-Links

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PubChem 75104289
LOTUS LTS0254248
wikiData Q105189251