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[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,4S,5R,9S,10R,12R,13R)-5,9-dimethyl-14-methylidene-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

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 56413353-35c9-40d9-8393-c37bb34bea3b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides > Steviol glycosides
IUPAC Name [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,4S,5R,9S,10R,12R,13R)-5,9-dimethyl-14-methylidene-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILES (Canonical) CC12CCCC(C1CCC34C2CC(C(C3)C(=C)C4)OC5C(C(C(C(O5)CO)O)O)O)(C)C(=O)OC6C(C(C(C(O6)COC7C(C(CO7)(CO)O)O)O)O)O
SMILES (Isomeric) C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2C[C@H]([C@H](C3)C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@](CO7)(CO)O)O)O)O)O
InChI InChI=1S/C37H58O17/c1-16-10-36-8-5-21-34(2,22(36)9-18(17(16)11-36)51-30-27(44)25(42)23(40)19(12-38)52-30)6-4-7-35(21,3)33(47)54-31-28(45)26(43)24(41)20(53-31)13-49-32-29(46)37(48,14-39)15-50-32/h17-32,38-46,48H,1,4-15H2,2-3H3/t17-,18-,19-,20-,21+,22+,23-,24-,25+,26+,27-,28-,29+,30-,31+,32-,34-,35-,36-,37-/m1/s1
InChI Key GALAZBBPANAAJU-XOOUPASYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H58O17
Molecular Weight 774.80 g/mol
Exact Mass 774.36740038 g/mol
Topological Polar Surface Area (TPSA) 275.00 Ų
XlogP -1.30
Atomic LogP (AlogP) -2.44
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,4S,5R,9S,10R,12R,13R)-5,9-dimethyl-14-methylidene-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7495 74.95%
Caco-2 - 0.8962 89.62%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.7294 72.94%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8383 83.83%
OATP1B3 inhibitior + 0.9384 93.84%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.6971 69.71%
P-glycoprotein inhibitior + 0.6894 68.94%
P-glycoprotein substrate + 0.5124 51.24%
CYP3A4 substrate + 0.7322 73.22%
CYP2C9 substrate - 0.8031 80.31%
CYP2D6 substrate - 0.8593 85.93%
CYP3A4 inhibition - 0.9095 90.95%
CYP2C9 inhibition - 0.8784 87.84%
CYP2C19 inhibition - 0.8727 87.27%
CYP2D6 inhibition - 0.9275 92.75%
CYP1A2 inhibition - 0.8772 87.72%
CYP2C8 inhibition + 0.6672 66.72%
CYP inhibitory promiscuity - 0.9429 94.29%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6472 64.72%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9154 91.54%
Skin irritation - 0.5311 53.11%
Skin corrosion - 0.9372 93.72%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7417 74.17%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7726 77.26%
skin sensitisation - 0.8941 89.41%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.4723 47.23%
Acute Oral Toxicity (c) I 0.5905 59.05%
Estrogen receptor binding + 0.7645 76.45%
Androgen receptor binding + 0.7078 70.78%
Thyroid receptor binding - 0.5801 58.01%
Glucocorticoid receptor binding + 0.5871 58.71%
Aromatase binding + 0.6262 62.62%
PPAR gamma + 0.6849 68.49%
Honey bee toxicity - 0.7119 71.19%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9714 97.14%

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 97.89% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.66% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 96.47% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.37% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.43% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 93.41% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.24% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.26% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.06% 91.24%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.93% 96.09%
CHEMBL5255 O00206 Toll-like receptor 4 87.66% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.02% 94.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.94% 91.07%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.75% 86.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.67% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.58% 96.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.99% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.63% 94.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.55% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.99% 89.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.85% 93.04%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 102303559
LOTUS LTS0053030
wikiData Q105005462