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[(1R,3S,4S,5R,6R,8R,9R,11R,13R,14R,15S,16S)-9,11,16-triacetyloxy-13-benzoyloxy-3,8,12,12,15-pentamethyl-7,17-dioxatetracyclo[12.2.1.01,5.06,8]heptadecan-4-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 6c645373-d347-4ce1-bda3-af50d8201f8a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name [(1R,3S,4S,5R,6R,8R,9R,11R,13R,14R,15S,16S)-9,11,16-triacetyloxy-13-benzoyloxy-3,8,12,12,15-pentamethyl-7,17-dioxatetracyclo[12.2.1.01,5.06,8]heptadecan-4-yl] benzoate
SMILES (Canonical) CC1CC23C(C1OC(=O)C4=CC=CC=C4)C5C(O5)(C(CC(C(C(C(O2)C(C3OC(=O)C)C)OC(=O)C6=CC=CC=C6)(C)C)OC(=O)C)OC(=O)C)C
SMILES (Isomeric) C[C@H]1C[C@]23[C@H]([C@H]1OC(=O)C4=CC=CC=C4)[C@@H]5[C@](O5)([C@@H](C[C@H](C([C@H]([C@H](O2)[C@@H]([C@@H]3OC(=O)C)C)OC(=O)C6=CC=CC=C6)(C)C)OC(=O)C)OC(=O)C)C
InChI InChI=1S/C40H48O12/c1-21-20-40-30(31(21)49-36(44)26-15-11-9-12-16-26)34-39(8,52-34)29(47-24(4)42)19-28(46-23(3)41)38(6,7)35(50-37(45)27-17-13-10-14-18-27)32(51-40)22(2)33(40)48-25(5)43/h9-18,21-22,28-35H,19-20H2,1-8H3/t21-,22-,28+,29+,30+,31-,32+,33-,34+,35-,39+,40+/m0/s1
InChI Key DVZGCBZRQQTURR-PQWLBLBTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H48O12
Molecular Weight 720.80 g/mol
Exact Mass 720.31457696 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 5.25
H-Bond Acceptor 12
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,3S,4S,5R,6R,8R,9R,11R,13R,14R,15S,16S)-9,11,16-triacetyloxy-13-benzoyloxy-3,8,12,12,15-pentamethyl-7,17-dioxatetracyclo[12.2.1.01,5.06,8]heptadecan-4-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 + 0.9863 98.63%
Caco-2 - 0.7982 79.82%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6084 60.84%
OATP2B1 inhibitior - 0.8580 85.80%
OATP1B1 inhibitior + 0.8589 85.89%
OATP1B3 inhibitior + 0.9196 91.96%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9943 99.43%
P-glycoprotein inhibitior + 0.9036 90.36%
P-glycoprotein substrate - 0.5350 53.50%
CYP3A4 substrate + 0.6720 67.20%
CYP2C9 substrate - 0.6211 62.11%
CYP2D6 substrate - 0.8537 85.37%
CYP3A4 inhibition + 0.5856 58.56%
CYP2C9 inhibition - 0.7906 79.06%
CYP2C19 inhibition - 0.7420 74.20%
CYP2D6 inhibition - 0.9283 92.83%
CYP1A2 inhibition - 0.8062 80.62%
CYP2C8 inhibition + 0.7204 72.04%
CYP inhibitory promiscuity - 0.8196 81.96%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4183 41.83%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.8938 89.38%
Skin irritation - 0.7504 75.04%
Skin corrosion - 0.8989 89.89%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7958 79.58%
Micronuclear - 0.5900 59.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.6939 69.39%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.5592 55.92%
Estrogen receptor binding + 0.8203 82.03%
Androgen receptor binding + 0.6958 69.58%
Thyroid receptor binding + 0.6287 62.87%
Glucocorticoid receptor binding + 0.7309 73.09%
Aromatase binding + 0.6701 67.01%
PPAR gamma + 0.7704 77.04%
Honey bee toxicity - 0.6714 67.14%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9922 99.22%

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 95.79% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.48% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.74% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.76% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.45% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 88.62% 90.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.52% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 88.40% 91.19%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 87.30% 81.11%
CHEMBL2581 P07339 Cathepsin D 87.26% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.28% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 86.18% 91.49%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.93% 83.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.87% 94.62%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 84.65% 87.67%
CHEMBL5028 O14672 ADAM10 84.10% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.97% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.13% 89.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.78% 94.08%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.44% 95.50%

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.
Euphorbia helioscopia

Cross-Links

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PubChem 101982335
LOTUS LTS0102895
wikiData Q104990439