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Sansevierin 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 12b6bcc9-ceca-4be0-9024-8cd65bb42c50
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,20S)-20-hydroxy-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-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4C(C=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)O)C)C)OC1
SMILES (Isomeric) C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4[C@@H](C=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)O)C)C)OC1
InChI InChI=1S/C39H62O13/c1-17-6-11-39(47-16-17)18(2)28-25(52-39)14-23-27-22(8-10-38(23,28)5)37(4)9-7-21(12-20(37)13-24(27)41)49-36-34(32(45)30(43)26(15-40)50-36)51-35-33(46)31(44)29(42)19(3)48-35/h13,17-19,21-36,40-46H,6-12,14-16H2,1-5H3/t17-,18+,19+,21+,22+,23+,24-,25+,26-,27-,28+,29+,30-,31-,32+,33-,34-,35+,36-,37+,38+,39-/m1/s1
InChI Key URNUXDFCHWVPIM-SKCSWGLRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C39H62O13
Molecular Weight 738.90 g/mol
Exact Mass 738.41904203 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 1.36
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

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CHEMBL505827
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,20S)-20-hydroxy-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-6-methyloxane-3,4,5-triol

2D Structure

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2D Structure of Sansevierin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7196 71.96%
Caco-2 - 0.8811 88.11%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.7739 77.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8650 86.50%
OATP1B3 inhibitior + 0.8663 86.63%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.6571 65.71%
P-glycoprotein inhibitior + 0.6956 69.56%
P-glycoprotein substrate - 0.5453 54.53%
CYP3A4 substrate + 0.7374 73.74%
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 + 0.6950 69.50%
CYP inhibitory promiscuity - 0.8774 87.74%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5291 52.91%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9218 92.18%
Skin irritation - 0.5662 56.62%
Skin corrosion - 0.9438 94.38%
Ames mutagenesis - 0.8454 84.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7965 79.65%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.9500 95.00%
skin sensitisation - 0.9240 92.40%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.7594 75.94%
Acute Oral Toxicity (c) III 0.4459 44.59%
Estrogen receptor binding + 0.8152 81.52%
Androgen receptor binding + 0.6902 69.02%
Thyroid receptor binding - 0.6000 60.00%
Glucocorticoid receptor binding - 0.5388 53.88%
Aromatase binding + 0.6713 67.13%
PPAR gamma + 0.6749 67.49%
Honey bee toxicity - 0.5819 58.19%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5300 53.00%
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 98.49% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.31% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 94.74% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.70% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.10% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.01% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 90.52% 98.10%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.41% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.95% 95.50%
CHEMBL233 P35372 Mu opioid receptor 88.79% 97.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.12% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.94% 94.45%
CHEMBL332 P03956 Matrix metalloproteinase-1 87.33% 94.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.82% 92.94%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.31% 92.86%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.21% 86.92%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.14% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 84.05% 92.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.86% 95.83%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.90% 93.04%
CHEMBL2581 P07339 Cathepsin D 81.89% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.94% 97.36%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.92% 95.89%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.91% 98.99%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.71% 96.61%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.05% 94.00%

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.
Dracaena hanningtonii

Cross-Links

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PubChem 11297159
NPASS NPC141433
LOTUS LTS0035252
wikiData Q105277889