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(2S,3R,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14R)-4,9-dihydroxy-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol

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 e0bc8c33-22db-4aae-a213-05a3b6cd1031
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name (2S,3R,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14R)-4,9-dihydroxy-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C2CCC(C2=CC3(C(CC(=C3C(C1O)OC4C(C(C(C(O4)COC(C)(C)C=C)O)O)O)C(C)C)O)C)CO
SMILES (Isomeric) C[C@@H]1[C@@H]\2CC[C@H](/C2=C/[C@]3([C@H](CC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(C)(C)C=C)O)O)O)C(C)C)O)C)CO
InChI InChI=1S/C31H50O9/c1-8-30(5,6)38-14-21-25(35)26(36)27(37)29(39-21)40-28-23-19(15(2)3)11-22(33)31(23,7)12-20-17(13-32)9-10-18(20)16(4)24(28)34/h8,12,15-18,21-22,24-29,32-37H,1,9-11,13-14H2,2-7H3/b20-12-/t16-,17+,18+,21-,22+,24-,25-,26+,27-,28-,29-,31+/m1/s1
InChI Key MFJXGHZOCMLMBO-NPBRQWLUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H50O9
Molecular Weight 566.70 g/mol
Exact Mass 566.34548317 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 1.84
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14R)-4,9-dihydroxy-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7223 72.23%
Caco-2 - 0.8245 82.45%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7428 74.28%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8263 82.63%
OATP1B3 inhibitior + 0.8585 85.85%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.7213 72.13%
P-glycoprotein inhibitior - 0.4539 45.39%
P-glycoprotein substrate - 0.5373 53.73%
CYP3A4 substrate + 0.6785 67.85%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8331 83.31%
CYP3A4 inhibition - 0.9527 95.27%
CYP2C9 inhibition - 0.8137 81.37%
CYP2C19 inhibition - 0.8406 84.06%
CYP2D6 inhibition - 0.9212 92.12%
CYP1A2 inhibition - 0.8135 81.35%
CYP2C8 inhibition + 0.5668 56.68%
CYP inhibitory promiscuity - 0.9413 94.13%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6924 69.24%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9368 93.68%
Skin irritation - 0.6322 63.22%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4123 41.23%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6161 61.61%
skin sensitisation - 0.8521 85.21%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.6886 68.86%
Acute Oral Toxicity (c) III 0.5830 58.30%
Estrogen receptor binding + 0.6912 69.12%
Androgen receptor binding + 0.5781 57.81%
Thyroid receptor binding + 0.5135 51.35%
Glucocorticoid receptor binding + 0.6922 69.22%
Aromatase binding + 0.7285 72.85%
PPAR gamma + 0.5913 59.13%
Honey bee toxicity - 0.6848 68.48%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.8871 88.71%

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 99.35% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.54% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.40% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.55% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.73% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.21% 94.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.03% 92.88%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.17% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.98% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 87.28% 95.93%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.06% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.76% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.77% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.78% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.64% 97.14%
CHEMBL3401 O75469 Pregnane X receptor 84.49% 94.73%
CHEMBL1977 P11473 Vitamin D receptor 83.88% 99.43%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.84% 95.83%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.09% 91.24%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.87% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.87% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.64% 96.47%

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 101594572
LOTUS LTS0151152
wikiData Q105162781