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2-[4,5-Dihydroxy-6-(hydroxymethyl)-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-3-yl]oxyoxane-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 4ac7cee5-76b7-4943-9ceb-1ff1c19d5cac
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-3-yl]oxyoxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)O)O)C)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)O)O)C)C)C)OC1
InChI InChI=1S/C38H60O13/c1-17-7-10-38(47-15-17)18(2)28-25(51-38)13-23-21-6-5-19-11-20(40)12-27(37(19,4)22(21)8-9-36(23,28)3)49-35-33(31(44)30(43)26(14-39)48-35)50-34-32(45)29(42)24(41)16-46-34/h5,17-18,20-35,39-45H,6-16H2,1-4H3
InChI Key HHZHEPDUUUYDBK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H60O13
Molecular Weight 724.90 g/mol
Exact Mass 724.40339196 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 0.97
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4,5-Dihydroxy-6-(hydroxymethyl)-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-3-yl]oxyoxane-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 + 0.7571 75.71%
Caco-2 - 0.8762 87.62%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7376 73.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8692 86.92%
OATP1B3 inhibitior + 0.8994 89.94%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.5225 52.25%
P-glycoprotein inhibitior + 0.6880 68.80%
P-glycoprotein substrate + 0.5285 52.85%
CYP3A4 substrate + 0.7549 75.49%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8216 82.16%
CYP3A4 inhibition - 0.9268 92.68%
CYP2C9 inhibition - 0.9182 91.82%
CYP2C19 inhibition - 0.9234 92.34%
CYP2D6 inhibition - 0.9343 93.43%
CYP1A2 inhibition - 0.9102 91.02%
CYP2C8 inhibition + 0.7409 74.09%
CYP inhibitory promiscuity - 0.9302 93.02%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5116 51.16%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9254 92.54%
Skin irritation + 0.4929 49.29%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.7754 77.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7633 76.33%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.7801 78.01%
Acute Oral Toxicity (c) I 0.5904 59.04%
Estrogen receptor binding + 0.7772 77.72%
Androgen receptor binding + 0.7269 72.69%
Thyroid receptor binding - 0.6117 61.17%
Glucocorticoid receptor binding - 0.5334 53.34%
Aromatase binding + 0.6779 67.79%
PPAR gamma + 0.6328 63.28%
Honey bee toxicity - 0.5608 56.08%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9176 91.76%

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 98.61% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.48% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.29% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.89% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.58% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.19% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.52% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.00% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 88.94% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.75% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.79% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.22% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.14% 95.50%
CHEMBL1914 P06276 Butyrylcholinesterase 84.90% 95.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.61% 97.28%
CHEMBL2243 O00519 Anandamide amidohydrolase 83.24% 97.53%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.43% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.16% 93.04%
CHEMBL3401 O75469 Pregnane X receptor 81.10% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.74% 94.00%
CHEMBL2581 P07339 Cathepsin D 80.20% 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.
Ophiopogon intermedius

Cross-Links

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PubChem 162985111
LOTUS LTS0112060
wikiData Q104957909