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Torvoside D

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 84aebb10-f696-4e73-a11c-0af72b62311c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[2-(3',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxyoxane-3,4,5-triol
SMILES (Canonical) CC1CC(C2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)OC7C(C(C(C(O7)C)O)OC8C(C(C(CO8)O)O)O)O)C)C)OC1)O
SMILES (Isomeric) CC1CC(C2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)OC7C(C(C(C(O7)C)O)OC8C(C(C(CO8)O)O)O)O)C)C)OC1)O
InChI InChI=1S/C38H62O13/c1-16-10-27(41)38(47-14-16)17(2)28-26(51-38)13-22-20-12-25(23-11-19(39)6-8-36(23,4)21(20)7-9-37(22,28)5)49-35-32(45)33(29(42)18(3)48-35)50-34-31(44)30(43)24(40)15-46-34/h16-35,39-45H,6-15H2,1-5H3
InChI Key FOCICMJCJFCWOL-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C38H62O13
Molecular Weight 726.90 g/mol
Exact Mass 726.41904203 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.05
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 4

Synonyms

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CHEBI:188258
2-[2-(3',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxyoxane-3,4,5-triol

2D Structure

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2D Structure of Torvoside D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5882 58.82%
Caco-2 - 0.8718 87.18%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6302 63.02%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8820 88.20%
OATP1B3 inhibitior + 0.9407 94.07%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior - 0.7512 75.12%
P-glycoprotein inhibitior + 0.7006 70.06%
P-glycoprotein substrate + 0.5825 58.25%
CYP3A4 substrate + 0.7537 75.37%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8067 80.67%
CYP3A4 inhibition - 0.9657 96.57%
CYP2C9 inhibition - 0.9263 92.63%
CYP2C19 inhibition - 0.8983 89.83%
CYP2D6 inhibition - 0.9533 95.33%
CYP1A2 inhibition - 0.9096 90.96%
CYP2C8 inhibition + 0.6838 68.38%
CYP inhibitory promiscuity - 0.9748 97.48%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5793 57.93%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9205 92.05%
Skin irritation - 0.6668 66.68%
Skin corrosion - 0.9411 94.11%
Ames mutagenesis - 0.6354 63.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7074 70.74%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.7945 79.45%
skin sensitisation - 0.9303 93.03%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7912 79.12%
Acute Oral Toxicity (c) I 0.7341 73.41%
Estrogen receptor binding + 0.6300 63.00%
Androgen receptor binding + 0.6758 67.58%
Thyroid receptor binding - 0.6091 60.91%
Glucocorticoid receptor binding - 0.4946 49.46%
Aromatase binding + 0.6440 64.40%
PPAR gamma + 0.6450 64.50%
Honey bee toxicity - 0.5878 58.78%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.8357 83.57%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.87% 91.11%
CHEMBL204 P00734 Thrombin 96.25% 96.01%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.26% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.30% 92.94%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 94.24% 97.31%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.85% 92.88%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.18% 96.61%
CHEMBL1914 P06276 Butyrylcholinesterase 91.34% 95.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 90.73% 92.78%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 89.83% 97.86%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.82% 100.00%
CHEMBL1871 P10275 Androgen Receptor 89.73% 96.43%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.54% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.38% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 88.17% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.12% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.53% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.15% 86.33%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.90% 95.58%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.90% 95.89%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 86.25% 98.99%
CHEMBL233 P35372 Mu opioid receptor 85.66% 97.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.96% 97.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.95% 97.21%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.85% 83.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.76% 97.33%
CHEMBL1937 Q92769 Histone deacetylase 2 81.95% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.53% 97.25%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.47% 95.36%
CHEMBL340 P08684 Cytochrome P450 3A4 81.28% 91.19%
CHEMBL5255 O00206 Toll-like receptor 4 81.26% 92.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.18% 97.28%

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.
Solanum asperolanatum
Solanum torvum

Cross-Links

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PubChem 12313941
LOTUS LTS0025028
wikiData Q104998697