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(2R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-2,10-dihydroxy-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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 cccfab0b-395b-4acc-a155-e306f2840701
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-2,10-dihydroxy-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H68O15/c1-21-29(46)30(47)32(49)36(56-21)58-34-25(19-54-22(2)44)57-35(33(50)31(34)48)55-20-40(5)26-10-13-42(7)27(39(26,4)12-11-28(40)45)9-8-23-24-18-38(3,53)14-16-43(24,37(51)52)17-15-41(23,42)6/h8,21,24-36,45-50,53H,9-20H2,1-7H3,(H,51,52)/t21-,24-,25+,26+,27+,28-,29-,30+,31+,32+,33+,34+,35+,36-,38+,39-,40+,41+,42+,43-/m0/s1
InChI Key DVNCCXRTQIKJIN-OWSXKCRPSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C43H68O15
Molecular Weight 825.00 g/mol
Exact Mass 824.45582146 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 2.18
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-2,10-dihydroxy-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7390 73.90%
Caco-2 - 0.8835 88.35%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8527 85.27%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8371 83.71%
OATP1B3 inhibitior - 0.2321 23.21%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5798 57.98%
BSEP inhibitior + 0.8881 88.81%
P-glycoprotein inhibitior + 0.7608 76.08%
P-glycoprotein substrate - 0.5188 51.88%
CYP3A4 substrate + 0.7291 72.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8927 89.27%
CYP3A4 inhibition - 0.9012 90.12%
CYP2C9 inhibition - 0.9299 92.99%
CYP2C19 inhibition - 0.9347 93.47%
CYP2D6 inhibition - 0.9546 95.46%
CYP1A2 inhibition - 0.9192 91.92%
CYP2C8 inhibition + 0.7287 72.87%
CYP inhibitory promiscuity - 0.9766 97.66%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6030 60.30%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9108 91.08%
Skin irritation - 0.5136 51.36%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.8470 84.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6623 66.23%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.8447 84.47%
skin sensitisation - 0.9155 91.55%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.6859 68.59%
Acute Oral Toxicity (c) III 0.6255 62.55%
Estrogen receptor binding + 0.7832 78.32%
Androgen receptor binding + 0.7157 71.57%
Thyroid receptor binding - 0.6002 60.02%
Glucocorticoid receptor binding + 0.7135 71.35%
Aromatase binding + 0.6872 68.72%
PPAR gamma + 0.7657 76.57%
Honey bee toxicity - 0.7073 70.73%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5405 54.05%
Fish aquatic toxicity + 0.9686 96.86%

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 95.02% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.03% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.99% 95.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.33% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.29% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.32% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.44% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.77% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.71% 96.77%
CHEMBL5028 O14672 ADAM10 85.60% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.13% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.20% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.16% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.15% 97.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.79% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.78% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 82.54% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.64% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.35% 94.33%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 81.22% 91.83%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.81% 97.25%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.63% 96.90%

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.
Euptelea polyandra

Cross-Links

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PubChem 101720865
NPASS NPC235019
LOTUS LTS0211096
wikiData Q104990227