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2-[2-[4,5-Dihydroxy-2-(hydroxymethyl)-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)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-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 8a4b7f2b-1bca-4806-9b7e-6f724a9b66fc
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-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)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)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(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)OC1
InChI InChI=1S/C45H72O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(55)35(53)38(29(17-48)60-40)61-42-39(34(52)32(50)28(16-47)59-42)62-41-36(54)33(51)31(49)27(15-46)58-41/h5,19-20,22-42,46-55H,6-18H2,1-4H3
InChI Key IATOWVQMFQIWJG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H72O18
Molecular Weight 901.00 g/mol
Exact Mass 900.47186544 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -0.81
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[4,5-Dihydroxy-2-(hydroxymethyl)-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)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-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 + 0.7196 71.96%
Caco-2 - 0.8864 88.64%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7739 77.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9017 90.17%
OATP1B3 inhibitior + 0.8663 86.63%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.8345 83.45%
P-glycoprotein inhibitior + 0.7253 72.53%
P-glycoprotein substrate - 0.5550 55.50%
CYP3A4 substrate + 0.7446 74.46%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8216 82.16%
CYP3A4 inhibition - 0.9460 94.60%
CYP2C9 inhibition - 0.9118 91.18%
CYP2C19 inhibition - 0.9113 91.13%
CYP2D6 inhibition - 0.9360 93.60%
CYP1A2 inhibition - 0.8848 88.48%
CYP2C8 inhibition + 0.7310 73.10%
CYP inhibitory promiscuity - 0.8774 87.74%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5291 52.91%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9131 91.31%
Skin irritation - 0.5662 56.62%
Skin corrosion - 0.9438 94.38%
Ames mutagenesis - 1.0000 100.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8528 85.28%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.9875 98.75%
skin sensitisation - 0.9240 92.40%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8187 81.87%
Acute Oral Toxicity (c) III 0.4459 44.59%
Estrogen receptor binding + 0.8467 84.67%
Androgen receptor binding + 0.7243 72.43%
Thyroid receptor binding - 0.5680 56.80%
Glucocorticoid receptor binding + 0.5649 56.49%
Aromatase binding + 0.6456 64.56%
PPAR gamma + 0.7484 74.84%
Honey bee toxicity - 0.5604 56.04%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9442 94.42%

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 98.66% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.64% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.18% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.79% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.63% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.26% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.95% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.35% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.21% 89.05%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.49% 96.61%
CHEMBL5255 O00206 Toll-like receptor 4 88.23% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.02% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.97% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.76% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 85.37% 98.10%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.76% 94.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.56% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 82.14% 95.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.88% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.41% 86.33%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.48% 94.62%
CHEMBL2581 P07339 Cathepsin D 80.16% 98.95%

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.
Maianthemum atropurpureum
Scopolia japonica

Cross-Links

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PubChem 73025438
LOTUS LTS0113787
wikiData Q105036280