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[(E)-3-[4-[(1S)-2-acetyloxy-1-[(1R,3R,4S,6S,7S)-7-acetyloxy-3-[(3R,4R)-4-acetyloxy-3-methoxycyclohexa-1,5-dien-1-yl]-4-(acetyloxymethyl)-6-methoxy-3,4,6,7-tetrahydro-1H-isochromen-1-yl]ethoxy]-3-methoxyphenyl]prop-2-enyl] acetate

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 b4761253-5d9f-40e2-b43e-d69cf8698139
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name [(E)-3-[4-[(1S)-2-acetyloxy-1-[(1R,3R,4S,6S,7S)-7-acetyloxy-3-[(3R,4R)-4-acetyloxy-3-methoxycyclohexa-1,5-dien-1-yl]-4-(acetyloxymethyl)-6-methoxy-3,4,6,7-tetrahydro-1H-isochromen-1-yl]ethoxy]-3-methoxyphenyl]prop-2-enyl] acetate
SMILES (Canonical) CC(=O)OCC=CC1=CC(=C(C=C1)OC(COC(=O)C)C2C3=CC(C(C=C3C(C(O2)C4=CC(C(C=C4)OC(=O)C)OC)COC(=O)C)OC)OC(=O)C)OC
SMILES (Isomeric) CC(=O)OC/C=C/C1=CC(=C(C=C1)O[C@@H](COC(=O)C)[C@H]2C3=C[C@@H]([C@H](C=C3[C@H]([C@@H](O2)C4=C[C@H]([C@@H](C=C4)OC(=O)C)OC)COC(=O)C)OC)OC(=O)C)OC
InChI InChI=1S/C40H48O15/c1-22(41)49-15-9-10-27-11-13-33(34(16-27)46-6)54-38(21-51-24(3)43)40-30-19-37(53-26(5)45)36(48-8)18-29(30)31(20-50-23(2)42)39(55-40)28-12-14-32(52-25(4)44)35(17-28)47-7/h9-14,16-19,31-32,35-40H,15,20-21H2,1-8H3/b10-9+/t31-,32-,35-,36+,37+,38+,39+,40-/m1/s1
InChI Key UAUULMPZEMTKGA-CHOQEAPVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H48O15
Molecular Weight 768.80 g/mol
Exact Mass 768.29932082 g/mol
Topological Polar Surface Area (TPSA) 178.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 3.78
H-Bond Acceptor 15
H-Bond Donor 0
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(E)-3-[4-[(1S)-2-acetyloxy-1-[(1R,3R,4S,6S,7S)-7-acetyloxy-3-[(3R,4R)-4-acetyloxy-3-methoxycyclohexa-1,5-dien-1-yl]-4-(acetyloxymethyl)-6-methoxy-3,4,6,7-tetrahydro-1H-isochromen-1-yl]ethoxy]-3-methoxyphenyl]prop-2-enyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9900 99.00%
Caco-2 - 0.8227 82.27%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7549 75.49%
OATP2B1 inhibitior + 0.7163 71.63%
OATP1B1 inhibitior + 0.8107 81.07%
OATP1B3 inhibitior + 0.9287 92.87%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9973 99.73%
P-glycoprotein inhibitior + 0.8825 88.25%
P-glycoprotein substrate + 0.6174 61.74%
CYP3A4 substrate + 0.6967 69.67%
CYP2C9 substrate - 0.8123 81.23%
CYP2D6 substrate - 0.8463 84.63%
CYP3A4 inhibition - 0.7938 79.38%
CYP2C9 inhibition - 0.6092 60.92%
CYP2C19 inhibition + 0.6881 68.81%
CYP2D6 inhibition - 0.9162 91.62%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition + 0.7184 71.84%
CYP inhibitory promiscuity + 0.7812 78.12%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9718 97.18%
Carcinogenicity (trinary) Non-required 0.6740 67.40%
Eye corrosion - 0.9804 98.04%
Eye irritation - 0.9177 91.77%
Skin irritation - 0.8051 80.51%
Skin corrosion - 0.9637 96.37%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7941 79.41%
Micronuclear + 0.5392 53.92%
Hepatotoxicity + 0.7250 72.50%
skin sensitisation - 0.7695 76.95%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.6782 67.82%
Acute Oral Toxicity (c) III 0.5792 57.92%
Estrogen receptor binding + 0.8063 80.63%
Androgen receptor binding + 0.7562 75.62%
Thyroid receptor binding + 0.5663 56.63%
Glucocorticoid receptor binding + 0.8390 83.90%
Aromatase binding + 0.5458 54.58%
PPAR gamma + 0.7586 75.86%
Honey bee toxicity - 0.7183 71.83%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5245 52.45%
Fish aquatic toxicity + 0.9744 97.44%

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 97.47% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.96% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.87% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.33% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.19% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.67% 99.17%
CHEMBL1951 P21397 Monoamine oxidase A 91.31% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 91.30% 94.73%
CHEMBL2413 P32246 C-C chemokine receptor type 1 90.80% 89.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.27% 95.56%
CHEMBL2535 P11166 Glucose transporter 88.79% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.95% 89.00%
CHEMBL2581 P07339 Cathepsin D 86.58% 98.95%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.43% 89.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.11% 85.14%
CHEMBL4208 P20618 Proteasome component C5 83.91% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.35% 92.62%
CHEMBL5028 O14672 ADAM10 82.00% 97.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.65% 96.95%

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.
Pinus taeda

Cross-Links

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PubChem 163189507
LOTUS LTS0109271
wikiData Q105269092