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[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-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 5eb82e75-3097-42e8-9ca1-96dfa234ed80
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC(=O)C2(C3CCC4C5(CCC(C5(CCC46C3(C6)CCC2O)C)C(C)CC(=O)C=C(C)C)C)C)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC(=O)[C@]2([C@@H]3CC[C@H]4[C@@]5(CC[C@@H]([C@]5(CC[C@@]46[C@@]3(C6)CC[C@@H]2O)C)[C@H](C)CC(=O)C=C(C)C)C)C)O)O)O
InChI InChI=1S/C36H56O8/c1-19(2)16-22(37)17-20(3)23-10-12-33(6)24-8-9-25-34(7,31(42)44-30-29(41)28(40)27(39)21(4)43-30)26(38)11-13-35(25)18-36(24,35)15-14-32(23,33)5/h16,20-21,23-30,38-41H,8-15,17-18H2,1-7H3/t20-,21+,23-,24+,25+,26+,27+,28-,29-,30+,32-,33+,34+,35-,36+/m1/s1
InChI Key FHQVFDVMMIBVLK-CGXBOBFCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H56O8
Molecular Weight 616.80 g/mol
Exact Mass 616.39751874 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 4.70
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8909 89.09%
Caco-2 - 0.8305 83.05%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7190 71.90%
OATP2B1 inhibitior - 0.7224 72.24%
OATP1B1 inhibitior + 0.8696 86.96%
OATP1B3 inhibitior + 0.8819 88.19%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6532 65.32%
BSEP inhibitior - 0.5796 57.96%
P-glycoprotein inhibitior + 0.7476 74.76%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6959 69.59%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8820 88.20%
CYP3A4 inhibition - 0.6516 65.16%
CYP2C9 inhibition - 0.5920 59.20%
CYP2C19 inhibition - 0.7596 75.96%
CYP2D6 inhibition - 0.9363 93.63%
CYP1A2 inhibition - 0.8057 80.57%
CYP2C8 inhibition + 0.5432 54.32%
CYP inhibitory promiscuity - 0.9131 91.31%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7153 71.53%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9274 92.74%
Skin irritation - 0.5129 51.29%
Skin corrosion - 0.9263 92.63%
Ames mutagenesis - 0.5382 53.82%
Human Ether-a-go-go-Related Gene inhibition + 0.7283 72.83%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.7403 74.03%
skin sensitisation - 0.8334 83.34%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8377 83.77%
Acute Oral Toxicity (c) I 0.4537 45.37%
Estrogen receptor binding + 0.7189 71.89%
Androgen receptor binding + 0.7559 75.59%
Thyroid receptor binding - 0.5768 57.68%
Glucocorticoid receptor binding + 0.6809 68.09%
Aromatase binding + 0.6905 69.05%
PPAR gamma + 0.6151 61.51%
Honey bee toxicity - 0.7219 72.19%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6655 66.55%
Fish aquatic toxicity + 0.9880 98.80%

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 98.27% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.88% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.65% 97.25%
CHEMBL2581 P07339 Cathepsin D 93.49% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.04% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.17% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.71% 96.38%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.82% 96.95%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.40% 95.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.35% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.02% 97.09%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.72% 98.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.03% 96.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.88% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.70% 91.07%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.14% 85.31%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.59% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.32% 97.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.30% 86.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.13% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 81.61% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.23% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.16% 93.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.20% 89.34%

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.
Neoboutonia melleri

Cross-Links

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PubChem 57332777
LOTUS LTS0140671
wikiData Q104995425