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(2S,3S,4S,5S,6R)-2-[[(3R,4S,8R,9R,10R,11S,14S)-4,9-dihydroxy-6-[(2S)-1-hydroxypropan-2-yl]-14-(methoxymethyl)-3,10-dimethyl-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 3e75245c-f750-46f8-abcf-908afabaf340
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name (2S,3S,4S,5S,6R)-2-[[(3R,4S,8R,9R,10R,11S,14S)-4,9-dihydroxy-6-[(2S)-1-hydroxypropan-2-yl]-14-(methoxymethyl)-3,10-dimethyl-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)
SMILES (Isomeric)
InChI InChI=1S/C32H52O10/c1-8-31(4,5)40-15-22-26(36)27(37)28(38)30(41-22)42-29-24-20(16(2)13-33)11-23(34)32(24,6)12-21-18(14-39-7)9-10-19(21)17(3)25(29)35/h8,12,16-19,22-23,25-30,33-38H,1,9-11,13-15H2,2-7H3/t16-,17-,18-,19+,22-,23+,25-,26-,27+,28+,29-,30-,32+/m1/s1
InChI Key VARLORVRHAZTJM-REDAZPOQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H52O10
Molecular Weight 596.70 g/mol
Exact Mass 596.35604785 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP -0.20
Atomic LogP (AlogP) 1.47
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3S,4S,5S,6R)-2-[[(3R,4S,8R,9R,10R,11S,14S)-4,9-dihydroxy-6-[(2S)-1-hydroxypropan-2-yl]-14-(methoxymethyl)-3,10-dimethyl-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 + 0.7783 77.83%
Caco-2 - 0.8242 82.42%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6718 67.18%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8214 82.14%
OATP1B3 inhibitior + 0.8687 86.87%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.5823 58.23%
P-glycoprotein inhibitior - 0.4296 42.96%
P-glycoprotein substrate + 0.5065 50.65%
CYP3A4 substrate + 0.6954 69.54%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8331 83.31%
CYP3A4 inhibition - 0.8911 89.11%
CYP2C9 inhibition - 0.7791 77.91%
CYP2C19 inhibition - 0.8156 81.56%
CYP2D6 inhibition - 0.9319 93.19%
CYP1A2 inhibition - 0.8258 82.58%
CYP2C8 inhibition + 0.6061 60.61%
CYP inhibitory promiscuity - 0.9690 96.90%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6703 67.03%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.9352 93.52%
Skin irritation - 0.6620 66.20%
Skin corrosion - 0.9380 93.80%
Ames mutagenesis - 0.6778 67.78%
Human Ether-a-go-go-Related Gene inhibition - 0.4682 46.82%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7072 70.72%
skin sensitisation - 0.8459 84.59%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.7060 70.60%
Acute Oral Toxicity (c) III 0.5354 53.54%
Estrogen receptor binding + 0.6898 68.98%
Androgen receptor binding + 0.6174 61.74%
Thyroid receptor binding - 0.5370 53.70%
Glucocorticoid receptor binding + 0.6878 68.78%
Aromatase binding + 0.7340 73.40%
PPAR gamma + 0.6347 63.47%
Honey bee toxicity - 0.6857 68.57%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity + 0.8510 85.10%

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 99.25% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.13% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.16% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.76% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.01% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.80% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.27% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.53% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.44% 92.88%
CHEMBL3401 O75469 Pregnane X receptor 87.28% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.10% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.97% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.35% 86.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.21% 100.00%
CHEMBL1977 P11473 Vitamin D receptor 85.04% 99.43%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.64% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.30% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.97% 95.83%
CHEMBL226 P30542 Adenosine A1 receptor 83.22% 95.93%
CHEMBL1937 Q92769 Histone deacetylase 2 81.84% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.22% 95.56%

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.
There are no matching plants.

Cross-Links

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PubChem 162903953
LOTUS LTS0044498
wikiData Q105282938