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[(1S,2S,3R,4S,7R,9S,10S,11R,12R,15R)-2,4,9,11-tetraacetyloxy-10,14,17,17-tetramethyl-6,16-dioxapentacyclo[13.2.1.01,13.03,10.04,7]octadec-13-en-12-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 a636ccf5-f852-4069-8f01-48b25e94efaa
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name [(1S,2S,3R,4S,7R,9S,10S,11R,12R,15R)-2,4,9,11-tetraacetyloxy-10,14,17,17-tetramethyl-6,16-dioxapentacyclo[13.2.1.01,13.03,10.04,7]octadec-13-en-12-yl] benzoate
SMILES (Canonical) CC1=C2C(C(C3(C(CC4C(C3C(C25CC1OC5(C)C)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C6=CC=CC=C6
SMILES (Isomeric) CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@]25C[C@H]1OC5(C)C)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C6=CC=CC=C6
InChI InChI=1S/C35H42O12/c1-17-23-15-34(32(6,7)47-23)26(17)27(45-31(40)22-12-10-9-11-13-22)29(43-19(3)37)33(8)24(42-18(2)36)14-25-35(16-41-25,46-21(5)39)28(33)30(34)44-20(4)38/h9-13,23-25,27-30H,14-16H2,1-8H3/t23-,24+,25-,27-,28+,29+,30+,33-,34+,35+/m1/s1
InChI Key UXAJPCGBDGLQRG-UALRYOCGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H42O12
Molecular Weight 654.70 g/mol
Exact Mass 654.26762677 g/mol
Topological Polar Surface Area (TPSA) 150.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 3.63
H-Bond Acceptor 12
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,3R,4S,7R,9S,10S,11R,12R,15R)-2,4,9,11-tetraacetyloxy-10,14,17,17-tetramethyl-6,16-dioxapentacyclo[13.2.1.01,13.03,10.04,7]octadec-13-en-12-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 + 0.9880 98.80%
Caco-2 - 0.7436 74.36%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7938 79.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8497 84.97%
OATP1B3 inhibitior + 0.8732 87.32%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9575 95.75%
P-glycoprotein inhibitior + 0.9086 90.86%
P-glycoprotein substrate + 0.5858 58.58%
CYP3A4 substrate + 0.7015 70.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8602 86.02%
CYP3A4 inhibition + 0.5826 58.26%
CYP2C9 inhibition - 0.7649 76.49%
CYP2C19 inhibition - 0.7041 70.41%
CYP2D6 inhibition - 0.8935 89.35%
CYP1A2 inhibition - 0.6961 69.61%
CYP2C8 inhibition + 0.8791 87.91%
CYP inhibitory promiscuity - 0.6940 69.40%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4354 43.54%
Eye corrosion - 0.9834 98.34%
Eye irritation - 0.8779 87.79%
Skin irritation - 0.7027 70.27%
Skin corrosion - 0.9199 91.99%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7301 73.01%
Micronuclear - 0.5500 55.00%
Hepatotoxicity + 0.5818 58.18%
skin sensitisation - 0.7399 73.99%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity + 0.6376 63.76%
Acute Oral Toxicity (c) III 0.5161 51.61%
Estrogen receptor binding + 0.8155 81.55%
Androgen receptor binding + 0.7577 75.77%
Thyroid receptor binding + 0.6247 62.47%
Glucocorticoid receptor binding + 0.7805 78.05%
Aromatase binding + 0.6639 66.39%
PPAR gamma + 0.7960 79.60%
Honey bee toxicity - 0.7083 70.83%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5745 57.45%
Fish aquatic toxicity + 0.9936 99.36%

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 97.52% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.58% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 95.91% 90.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 94.93% 95.50%
CHEMBL1951 P21397 Monoamine oxidase A 92.73% 91.49%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 91.52% 81.11%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 91.45% 89.44%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.31% 95.56%
CHEMBL2581 P07339 Cathepsin D 91.09% 98.95%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.61% 94.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.37% 91.11%
CHEMBL5028 O14672 ADAM10 87.19% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.68% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.57% 97.09%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.57% 83.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.09% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.86% 94.00%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 84.16% 87.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.11% 97.14%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.38% 94.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.91% 89.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.81% 82.69%
CHEMBL3524 P56524 Histone deacetylase 4 80.57% 92.97%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.26% 96.00%
CHEMBL2535 P11166 Glucose transporter 80.17% 98.75%

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.
Equisetum hyemale

Cross-Links

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PubChem 16097754
NPASS NPC63505