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[(1R,2S,4R,5R,6R,7S,9R,10S,11S,12R,13R,14R,15S,22R,23S,25S)-12-benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-2-yl] benzoate

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 1bec020c-1c36-4e4a-b7c3-e77896f01b42
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [(1R,2S,4R,5R,6R,7S,9R,10S,11S,12R,13R,14R,15S,22R,23S,25S)-12-benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-2-yl] benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H52O12/c1-23(2)39-21-29(50-36(46)26-16-10-7-11-17-26)42-31-34(39)53-43(54-39,55-42)28(45)20-14-6-5-9-15-24(3)30-25(4)33(51-37(47)27-18-12-8-13-19-27)41(49,32(30)42)38(48)40(22-44)35(31)52-40/h7-8,10-13,16-19,24-25,28-35,38,44-45,48-49H,1,5-6,9,14-15,20-22H2,2-4H3/t24-,25+,28+,29-,30+,31-,32-,33+,34+,35-,38+,39+,40-,41+,42+,43+/m0/s1
InChI Key JKVOKRQJEYPKQG-IRYFUVOPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C43H52O12
Molecular Weight 760.90 g/mol
Exact Mass 760.34587709 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 4.08
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2S,4R,5R,6R,7S,9R,10S,11S,12R,13R,14R,15S,22R,23S,25S)-12-benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-2-yl] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8637 86.37%
Caco-2 - 0.8500 85.00%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7181 71.81%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8310 83.10%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7553 75.53%
BSEP inhibitior + 0.9847 98.47%
P-glycoprotein inhibitior + 0.7129 71.29%
P-glycoprotein substrate + 0.6615 66.15%
CYP3A4 substrate + 0.7174 71.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8339 83.39%
CYP3A4 inhibition + 0.6415 64.15%
CYP2C9 inhibition - 0.7108 71.08%
CYP2C19 inhibition - 0.8024 80.24%
CYP2D6 inhibition - 0.9123 91.23%
CYP1A2 inhibition - 0.7790 77.90%
CYP2C8 inhibition + 0.7987 79.87%
CYP inhibitory promiscuity - 0.8805 88.05%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6103 61.03%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9113 91.13%
Skin irritation - 0.6267 62.67%
Skin corrosion - 0.9268 92.68%
Ames mutagenesis - 0.6640 66.40%
Human Ether-a-go-go-Related Gene inhibition + 0.7743 77.43%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.5435 54.35%
skin sensitisation - 0.8639 86.39%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.5862 58.62%
Acute Oral Toxicity (c) I 0.4412 44.12%
Estrogen receptor binding + 0.8007 80.07%
Androgen receptor binding + 0.7584 75.84%
Thyroid receptor binding + 0.5538 55.38%
Glucocorticoid receptor binding + 0.6247 62.47%
Aromatase binding + 0.6538 65.38%
PPAR gamma + 0.7123 71.23%
Honey bee toxicity - 0.7860 78.60%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9968 99.68%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.12% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 95.89% 90.17%
CHEMBL2581 P07339 Cathepsin D 95.41% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.33% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.11% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.79% 96.61%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 89.41% 93.04%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 89.33% 94.08%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 87.85% 81.11%
CHEMBL340 P08684 Cytochrome P450 3A4 87.80% 91.19%
CHEMBL2535 P11166 Glucose transporter 87.66% 98.75%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 87.04% 83.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.44% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.28% 94.62%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 84.26% 87.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.23% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.05% 97.09%
CHEMBL5028 O14672 ADAM10 83.75% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.19% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.98% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.63% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.17% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.16% 93.56%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.05% 90.24%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.01% 89.44%

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 162904164
LOTUS LTS0187683
wikiData Q105130548