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[(8S,9S,10S,11R)-8-benzoyloxy-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-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 5246c636-bf05-4ddd-93c2-6cfe4e3e2eeb
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(8S,9S,10S,11R)-8-benzoyloxy-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate
SMILES (Canonical) CC1C(C2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3)OC(=O)C6=CC=CC=C6
SMILES (Isomeric) C[C@H]1[C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@@]1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3)OC(=O)C6=CC=CC=C6
InChI InChI=1S/C37H36O11/c1-20-29(47-35(38)21-13-9-7-10-14-21)23-17-26-31(46-19-45-26)33(44-6)27(23)28-24(18-25(41-3)30(42-4)32(28)43-5)34(37(20,2)40)48-36(39)22-15-11-8-12-16-22/h7-18,20,29,34,40H,19H2,1-6H3/t20-,29+,34-,37-/m0/s1
InChI Key DJQXRCCEESJRPM-ZJIMTGPPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H36O11
Molecular Weight 656.70 g/mol
Exact Mass 656.22576196 g/mol
Topological Polar Surface Area (TPSA) 128.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 6.31
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(8S,9S,10S,11R)-8-benzoyloxy-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-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 + 0.9776 97.76%
Caco-2 - 0.6869 68.69%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7489 74.89%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8752 87.52%
OATP1B3 inhibitior + 0.9193 91.93%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9929 99.29%
P-glycoprotein inhibitior + 0.9315 93.15%
P-glycoprotein substrate - 0.6415 64.15%
CYP3A4 substrate + 0.6623 66.23%
CYP2C9 substrate - 0.7984 79.84%
CYP2D6 substrate - 0.8376 83.76%
CYP3A4 inhibition + 0.7544 75.44%
CYP2C9 inhibition + 0.7083 70.83%
CYP2C19 inhibition - 0.6021 60.21%
CYP2D6 inhibition - 0.7853 78.53%
CYP1A2 inhibition - 0.8281 82.81%
CYP2C8 inhibition + 0.8020 80.20%
CYP inhibitory promiscuity - 0.5349 53.49%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9343 93.43%
Carcinogenicity (trinary) Non-required 0.3943 39.43%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.8889 88.89%
Skin irritation - 0.7986 79.86%
Skin corrosion - 0.9581 95.81%
Ames mutagenesis - 0.5954 59.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6903 69.03%
Micronuclear + 0.7674 76.74%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.7502 75.02%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.7911 79.11%
Acute Oral Toxicity (c) III 0.4753 47.53%
Estrogen receptor binding + 0.8466 84.66%
Androgen receptor binding + 0.7194 71.94%
Thyroid receptor binding + 0.6811 68.11%
Glucocorticoid receptor binding + 0.8243 82.43%
Aromatase binding + 0.5312 53.12%
PPAR gamma + 0.7830 78.30%
Honey bee toxicity - 0.7563 75.63%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5449 54.49%
Fish aquatic toxicity + 0.9662 96.62%

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 97.33% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.64% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.60% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.04% 95.56%
CHEMBL2535 P11166 Glucose transporter 91.58% 98.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.40% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.47% 92.62%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 87.33% 89.44%
CHEMBL2581 P07339 Cathepsin D 87.32% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.07% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.29% 89.00%
CHEMBL4208 P20618 Proteasome component C5 85.24% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.92% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 84.38% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.24% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.87% 99.17%
CHEMBL4302 P08183 P-glycoprotein 1 82.16% 92.98%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.48% 89.50%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.21% 83.00%
CHEMBL5028 O14672 ADAM10 80.78% 97.50%

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 44179343
NPASS NPC115980