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Sansevistatin 1

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 08910e86-8b1c-4494-80ac-718cf16ed76d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethyl-5'-methylidenespiro[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) CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC19CCC(=C)CO9
SMILES (Isomeric) C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@]19CCC(=C)CO9
InChI InChI=1S/C45H70O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,20-22,24-42,46-53H,1,8-18H2,2-6H3/t20-,21-,22-,24-,25+,26-,27-,28-,29+,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45+/m0/s1
InChI Key DFNXUPWTNVNPER-BXOFZLJISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C45H70O16
Molecular Weight 867.00 g/mol
Exact Mass 866.46638614 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 1.16
H-Bond Acceptor 16
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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CHEMBL503505
(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethyl-5'-methylidenespiro[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 Sansevistatin 1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6423 64.23%
Caco-2 - 0.8872 88.72%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6803 68.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8862 88.62%
OATP1B3 inhibitior + 0.8903 89.03%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8504 85.04%
P-glycoprotein inhibitior + 0.7284 72.84%
P-glycoprotein substrate + 0.5629 56.29%
CYP3A4 substrate + 0.7485 74.85%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8216 82.16%
CYP3A4 inhibition - 0.9101 91.01%
CYP2C9 inhibition - 0.9179 91.79%
CYP2C19 inhibition - 0.8942 89.42%
CYP2D6 inhibition - 0.9304 93.04%
CYP1A2 inhibition - 0.8482 84.82%
CYP2C8 inhibition + 0.7561 75.61%
CYP inhibitory promiscuity - 0.8693 86.93%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5087 50.87%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9141 91.41%
Skin irritation - 0.5253 52.53%
Skin corrosion - 0.9391 93.91%
Ames mutagenesis - 0.8800 88.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7578 75.78%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.8750 87.50%
skin sensitisation - 0.9016 90.16%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.8795 87.95%
Acute Oral Toxicity (c) III 0.5159 51.59%
Estrogen receptor binding + 0.8537 85.37%
Androgen receptor binding + 0.7086 70.86%
Thyroid receptor binding - 0.5635 56.35%
Glucocorticoid receptor binding + 0.5769 57.69%
Aromatase binding + 0.7146 71.46%
PPAR gamma + 0.7336 73.36%
Honey bee toxicity - 0.5857 58.57%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9664 96.64%

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 98.70% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.68% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.91% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.15% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 92.50% 89.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.39% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.23% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.16% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.64% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.45% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 87.57% 98.10%
CHEMBL1937 Q92769 Histone deacetylase 2 87.42% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.29% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.75% 94.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 84.53% 94.50%
CHEMBL2581 P07339 Cathepsin D 83.36% 98.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.10% 95.50%
CHEMBL5028 O14672 ADAM10 81.60% 97.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.04% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.29% 100.00%
CHEMBL1977 P11473 Vitamin D receptor 80.07% 99.43%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.02% 92.62%

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 11263018
NPASS NPC42171
LOTUS LTS0023598
wikiData Q104978074