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(1R,2R,7S,10R,14R,18R)-1,2,6,6,10-pentamethyl-18-(3-methylbut-2-enyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-17,21-dioxapentacyclo[12.8.0.02,11.05,10.015,19]docos-15(19)-ene-16,22-dione

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 cbb752b2-99dd-41e8-b05f-2fd315e747d7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name (1R,2R,7S,10R,14R,18R)-1,2,6,6,10-pentamethyl-18-(3-methylbut-2-enyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-17,21-dioxapentacyclo[12.8.0.02,11.05,10.015,19]docos-15(19)-ene-16,22-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H64O14/c1-19(2)9-11-23-21-17-52-38(50)42(8)22(28(21)35(49)54-23)10-12-26-40(6)15-14-27(39(4,5)25(40)13-16-41(26,42)7)56-37-34(48)32(46)30(44)24(55-37)18-51-36-33(47)31(45)29(43)20(3)53-36/h9,20,22-27,29-34,36-37,43-48H,10-18H2,1-8H3/t20-,22+,23+,24+,25?,26?,27-,29-,30+,31+,32-,33+,34+,36+,37-,40-,41+,42-/m0/s1
InChI Key MRRXLUATSGZGMZ-BDLJIMIMSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C42H64O14
Molecular Weight 792.90 g/mol
Exact Mass 792.42960671 g/mol
Topological Polar Surface Area (TPSA) 211.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.43
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2R,7S,10R,14R,18R)-1,2,6,6,10-pentamethyl-18-(3-methylbut-2-enyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-17,21-dioxapentacyclo[12.8.0.02,11.05,10.015,19]docos-15(19)-ene-16,22-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8477 84.77%
Caco-2 - 0.8772 87.72%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8777 87.77%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8319 83.19%
OATP1B3 inhibitior + 0.8172 81.72%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9560 95.60%
P-glycoprotein inhibitior + 0.7803 78.03%
P-glycoprotein substrate + 0.5241 52.41%
CYP3A4 substrate + 0.7229 72.29%
CYP2C9 substrate - 0.8016 80.16%
CYP2D6 substrate - 0.8856 88.56%
CYP3A4 inhibition - 0.9347 93.47%
CYP2C9 inhibition - 0.7411 74.11%
CYP2C19 inhibition - 0.8648 86.48%
CYP2D6 inhibition - 0.9399 93.99%
CYP1A2 inhibition - 0.8553 85.53%
CYP2C8 inhibition + 0.6156 61.56%
CYP inhibitory promiscuity - 0.9187 91.87%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5387 53.87%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9121 91.21%
Skin irritation - 0.5710 57.10%
Skin corrosion - 0.9333 93.33%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6748 67.48%
Micronuclear - 0.7900 79.00%
Hepatotoxicity + 0.5042 50.42%
skin sensitisation - 0.8931 89.31%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.8373 83.73%
Acute Oral Toxicity (c) III 0.6345 63.45%
Estrogen receptor binding + 0.7846 78.46%
Androgen receptor binding + 0.7415 74.15%
Thyroid receptor binding - 0.5681 56.81%
Glucocorticoid receptor binding + 0.7292 72.92%
Aromatase binding + 0.6924 69.24%
PPAR gamma + 0.7430 74.30%
Honey bee toxicity - 0.6722 67.22%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9898 98.98%

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 98.00% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.11% 91.49%
CHEMBL1937 Q92769 Histone deacetylase 2 93.55% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.07% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.42% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.57% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.00% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.77% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.24% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.89% 100.00%
CHEMBL5957 P21589 5'-nucleotidase 86.90% 97.78%
CHEMBL226 P30542 Adenosine A1 receptor 85.75% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.33% 97.25%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.95% 97.36%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.17% 96.61%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.05% 92.62%
CHEMBL221 P23219 Cyclooxygenase-1 82.45% 90.17%
CHEMBL1871 P10275 Androgen Receptor 81.83% 96.43%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.95% 92.88%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.44% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.01% 93.00%

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.
Colubrina elliptica

Cross-Links

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PubChem 131752887
LOTUS LTS0146121
wikiData Q105170882