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2-[[3,4-Dihydroxy-6-(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-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

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 d0f5fad3-8939-43de-a2ff-339e5b2f60f1
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[[3,4-dihydroxy-6-(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-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1
InChI InChI=1S/C45H72O16/c1-19-9-14-45(55-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)58-42-39(60-41-38(53)35(50)32(47)22(4)57-41)36(51)33(48)29(59-42)18-54-40-37(52)34(49)31(46)21(3)56-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3
InChI Key CCXVHKYJWVDTGF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H72O16
Molecular Weight 869.00 g/mol
Exact Mass 868.48203620 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.24
H-Bond Acceptor 16
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[3,4-Dihydroxy-6-(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-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7772 77.72%
Caco-2 - 0.8876 88.76%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7869 78.69%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8993 89.93%
OATP1B3 inhibitior + 0.8890 88.90%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9250 92.50%
P-glycoprotein inhibitior + 0.7255 72.55%
P-glycoprotein substrate + 0.5434 54.34%
CYP3A4 substrate + 0.7457 74.57%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8129 81.29%
CYP3A4 inhibition - 0.9569 95.69%
CYP2C9 inhibition - 0.9022 90.22%
CYP2C19 inhibition - 0.8999 89.99%
CYP2D6 inhibition - 0.9316 93.16%
CYP1A2 inhibition - 0.8828 88.28%
CYP2C8 inhibition + 0.7574 75.74%
CYP inhibitory promiscuity - 0.8633 86.33%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5297 52.97%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9136 91.36%
Skin irritation - 0.5533 55.33%
Skin corrosion - 0.9421 94.21%
Ames mutagenesis - 0.9900 99.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7872 78.72%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.9375 93.75%
skin sensitisation - 0.9157 91.57%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8692 86.92%
Acute Oral Toxicity (c) I 0.4224 42.24%
Estrogen receptor binding + 0.8484 84.84%
Androgen receptor binding + 0.7108 71.08%
Thyroid receptor binding - 0.5528 55.28%
Glucocorticoid receptor binding + 0.5701 57.01%
Aromatase binding + 0.6690 66.90%
PPAR gamma + 0.7498 74.98%
Honey bee toxicity - 0.5864 58.64%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9686 96.86%

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 98.72% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.41% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.75% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.92% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.99% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.80% 97.25%
CHEMBL1914 P06276 Butyrylcholinesterase 90.98% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.86% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.92% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.31% 89.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.83% 95.89%
CHEMBL5957 P21589 5'-nucleotidase 88.76% 97.78%
CHEMBL5255 O00206 Toll-like receptor 4 87.91% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.44% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.89% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.73% 95.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.43% 93.04%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.57% 94.00%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 82.18% 86.00%
CHEMBL3401 O75469 Pregnane X receptor 82.03% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.30% 93.56%
CHEMBL2581 P07339 Cathepsin D 81.21% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.08% 96.61%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.95% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.57% 97.50%

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.
Asparagus aethiopicus

Cross-Links

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PubChem 162926880
LOTUS LTS0117704
wikiData Q104953938