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[(8R,9R,10S)-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-8-yl] 2-methylpropanoate

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 1374f24b-b3db-4c4b-b798-0371fe5f404b
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(8R,9R,10S)-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-8-yl] 2-methylpropanoate
SMILES (Canonical) CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1(C)O)OC(=O)C(C)C)OC)OC)OC)OC)OCO3
SMILES (Isomeric) C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@H]([C@]1(C)O)OC(=O)C(C)C)OC)OC)OC)OC)OCO3
InChI InChI=1S/C27H34O9/c1-13(2)26(28)36-25-16-11-17(30-5)21(31-6)24(33-8)20(16)19-15(9-14(3)27(25,4)29)10-18-22(23(19)32-7)35-12-34-18/h10-11,13-14,25,29H,9,12H2,1-8H3/t14-,25+,27+/m0/s1
InChI Key OTSQSDZGHNVXST-BNMJKFNNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H34O9
Molecular Weight 502.60 g/mol
Exact Mass 502.22028266 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.30
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(8R,9R,10S)-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-8-yl] 2-methylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9913 99.13%
Caco-2 + 0.7108 71.08%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7139 71.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8869 88.69%
OATP1B3 inhibitior + 0.9315 93.15%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9434 94.34%
P-glycoprotein inhibitior + 0.7922 79.22%
P-glycoprotein substrate - 0.6581 65.81%
CYP3A4 substrate + 0.6579 65.79%
CYP2C9 substrate - 0.7904 79.04%
CYP2D6 substrate - 0.8179 81.79%
CYP3A4 inhibition + 0.8347 83.47%
CYP2C9 inhibition + 0.6881 68.81%
CYP2C19 inhibition + 0.6133 61.33%
CYP2D6 inhibition - 0.7204 72.04%
CYP1A2 inhibition - 0.6171 61.71%
CYP2C8 inhibition + 0.5236 52.36%
CYP inhibitory promiscuity - 0.6189 61.89%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4600 46.00%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.8876 88.76%
Skin irritation - 0.7912 79.12%
Skin corrosion - 0.9542 95.42%
Ames mutagenesis - 0.5308 53.08%
Human Ether-a-go-go-Related Gene inhibition - 0.5710 57.10%
Micronuclear + 0.5274 52.74%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.7732 77.32%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.8630 86.30%
Acute Oral Toxicity (c) III 0.6019 60.19%
Estrogen receptor binding + 0.8889 88.89%
Androgen receptor binding - 0.5157 51.57%
Thyroid receptor binding + 0.6908 69.08%
Glucocorticoid receptor binding + 0.8200 82.00%
Aromatase binding + 0.5425 54.25%
PPAR gamma + 0.7873 78.73%
Honey bee toxicity - 0.6421 64.21%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5196 51.96%
Fish aquatic toxicity + 0.9911 99.11%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.65% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.62% 96.09%
CHEMBL261 P00915 Carbonic anhydrase I 98.22% 96.76%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.02% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.08% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 93.03% 92.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 92.44% 89.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.00% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.66% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.17% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 87.92% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.69% 85.14%
CHEMBL2535 P11166 Glucose transporter 87.10% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.04% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.84% 99.17%
CHEMBL2581 P07339 Cathepsin D 86.65% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.58% 89.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.80% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.71% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.61% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.47% 97.14%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 82.78% 82.67%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 81.01% 96.86%
CHEMBL4208 P20618 Proteasome component C5 80.79% 90.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.77% 89.05%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.65% 96.47%

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 162975710
LOTUS LTS0186262
wikiData Q105199792