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2-[4,9,14-Trihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-[3,4,5-trihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl acetate

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 632fbbac-4fa3-4560-99bf-79f33ed4fd43
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 2-[4,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-[3,4,5-trihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H54O12/c1-9-32(5,6)44-15-23-27(38)28(39)29(40)31(45-23)46-30-25-21(17(2)14-43-19(4)35)12-24(36)33(25,7)13-22-20(18(3)26(30)37)10-11-34(22,41)16-42-8/h9,13,17-18,20,23-24,26-31,36-41H,1,10-12,14-16H2,2-8H3
InChI Key WLGOTKHQOLQBMN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H54O12
Molecular Weight 654.80 g/mol
Exact Mass 654.36152715 g/mol
Topological Polar Surface Area (TPSA) 185.00 Ų
XlogP -0.90
Atomic LogP (AlogP) 1.15
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4,9,14-Trihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-[3,4,5-trihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8645 86.45%
Caco-2 - 0.8425 84.25%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7809 78.09%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8165 81.65%
OATP1B3 inhibitior + 0.8713 87.13%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8565 85.65%
P-glycoprotein inhibitior + 0.6893 68.93%
P-glycoprotein substrate + 0.6167 61.67%
CYP3A4 substrate + 0.7276 72.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8932 89.32%
CYP3A4 inhibition - 0.9064 90.64%
CYP2C9 inhibition - 0.7604 76.04%
CYP2C19 inhibition - 0.7982 79.82%
CYP2D6 inhibition - 0.9339 93.39%
CYP1A2 inhibition - 0.8106 81.06%
CYP2C8 inhibition + 0.6525 65.25%
CYP inhibitory promiscuity - 0.9746 97.46%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6616 66.16%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9239 92.39%
Skin irritation - 0.6264 62.64%
Skin corrosion - 0.9390 93.90%
Ames mutagenesis - 0.6870 68.70%
Human Ether-a-go-go-Related Gene inhibition - 0.6143 61.43%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.5926 59.26%
skin sensitisation - 0.8398 83.98%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8577 85.77%
Acute Oral Toxicity (c) III 0.5152 51.52%
Estrogen receptor binding + 0.7558 75.58%
Androgen receptor binding + 0.6968 69.68%
Thyroid receptor binding - 0.5360 53.60%
Glucocorticoid receptor binding + 0.7489 74.89%
Aromatase binding + 0.7392 73.92%
PPAR gamma + 0.6634 66.34%
Honey bee toxicity - 0.6591 65.91%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7700 77.00%
Fish aquatic toxicity + 0.9389 93.89%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.81% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.80% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.56% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.42% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.49% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.77% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.59% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 88.45% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.76% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.73% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.25% 91.19%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.77% 96.90%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.74% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.57% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 84.34% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.28% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.19% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.53% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.41% 94.33%
CHEMBL5028 O14672 ADAM10 81.91% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.19% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.76% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.63% 95.89%

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 163071356
LOTUS LTS0011611
wikiData Q105307955