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Torvonin A

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 67ac0c58-ba08-4bb9-bec5-22673e4be845
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4,5-dihydroxy-2-(19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(C(O8)C)O)O)O)C)O)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(C(O8)C)O)O)O)C)O)C)C)OC1
InChI InChI=1S/C39H64O12/c1-17-7-12-39(46-16-17)18(2)28-27(51-39)15-24-22-14-26(40)25-13-21(8-10-37(25,5)23(22)9-11-38(24,28)6)49-36-34(32(44)30(42)20(4)48-36)50-35-33(45)31(43)29(41)19(3)47-35/h17-36,40-45H,7-16H2,1-6H3
InChI Key DRHJMJVSLJEJHE-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C39H64O12
Molecular Weight 724.90 g/mol
Exact Mass 724.43977747 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.47
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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CHEBI:176299
DTXSID401113165
2-[4,5-dihydroxy-2-(19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
99956-65-7
beta-L-Mannopyranoside, (3beta,5alpha,6alpha,25S)-6-hydroxyspirostan-3-yl 6-deoxy-2-O-(6-deoxy-beta-L-mannopyranosyl)-

2D Structure

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2D Structure of Torvonin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6779 67.79%
Caco-2 - 0.8750 87.50%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6570 65.70%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9181 91.81%
OATP1B3 inhibitior + 0.9267 92.67%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.7367 73.67%
P-glycoprotein inhibitior + 0.7113 71.13%
P-glycoprotein substrate - 0.6432 64.32%
CYP3A4 substrate + 0.7388 73.88%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8067 80.67%
CYP3A4 inhibition - 0.9507 95.07%
CYP2C9 inhibition - 0.9238 92.38%
CYP2C19 inhibition - 0.9199 91.99%
CYP2D6 inhibition - 0.9525 95.25%
CYP1A2 inhibition - 0.8854 88.54%
CYP2C8 inhibition + 0.6256 62.56%
CYP inhibitory promiscuity - 0.9682 96.82%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6025 60.25%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9168 91.68%
Skin irritation - 0.6195 61.95%
Skin corrosion - 0.9374 93.74%
Ames mutagenesis - 0.7854 78.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7197 71.97%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.8750 87.50%
skin sensitisation - 0.9267 92.67%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.6967 69.67%
Acute Oral Toxicity (c) I 0.6475 64.75%
Estrogen receptor binding + 0.7527 75.27%
Androgen receptor binding + 0.6441 64.41%
Thyroid receptor binding - 0.6228 62.28%
Glucocorticoid receptor binding + 0.5429 54.29%
Aromatase binding + 0.6830 68.30%
PPAR gamma + 0.6448 64.48%
Honey bee toxicity - 0.5420 54.20%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.8652 86.52%

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
CHEMBL1163125 O60885 Bromodomain-containing protein 4 98.03% 97.31%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.28% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.90% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 92.46% 91.49%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 91.59% 95.58%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.26% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.76% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.40% 97.09%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 88.32% 97.86%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.22% 92.86%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.87% 92.94%
CHEMBL206 P03372 Estrogen receptor alpha 86.39% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.37% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.21% 94.45%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 85.61% 98.99%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.23% 96.38%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.18% 89.05%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.10% 96.77%
CHEMBL1914 P06276 Butyrylcholinesterase 84.83% 95.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.56% 95.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.49% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.71% 96.61%
CHEMBL237 P41145 Kappa opioid receptor 83.19% 98.10%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.01% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.56% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 82.53% 92.50%
CHEMBL226 P30542 Adenosine A1 receptor 82.34% 95.93%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 81.52% 94.78%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.47% 92.78%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.37% 92.62%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.24% 96.21%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.17% 97.36%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.93% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.49% 86.33%

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 torvum

Cross-Links

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PubChem 131751074
LOTUS LTS0068946
wikiData Q104987416