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(15-Hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl) 2-methylbutanoate

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 5b742e1e-44e9-4fb6-9fff-10de461875b6
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (15-hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl) 2-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H32O9/c1-7-12(2)26(30)36-21-14(4)13(3)20(28)16-9-17(31-5)23(32-6)25(29)27(16)10-33-24-19(27)15(21)8-18-22(24)35-11-34-18/h8-9,12-14,20-21,28H,7,10-11H2,1-6H3
InChI Key NLKPUZXCJQUGOU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H32O9
Molecular Weight 500.50 g/mol
Exact Mass 500.20463259 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.34
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (15-Hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl) 2-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9852 98.52%
Caco-2 + 0.5872 58.72%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7589 75.89%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8703 87.03%
OATP1B3 inhibitior + 0.9288 92.88%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9243 92.43%
P-glycoprotein inhibitior + 0.7704 77.04%
P-glycoprotein substrate + 0.5822 58.22%
CYP3A4 substrate + 0.6567 65.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8739 87.39%
CYP3A4 inhibition + 0.7845 78.45%
CYP2C9 inhibition + 0.7821 78.21%
CYP2C19 inhibition + 0.6538 65.38%
CYP2D6 inhibition - 0.7881 78.81%
CYP1A2 inhibition - 0.7129 71.29%
CYP2C8 inhibition + 0.4774 47.74%
CYP inhibitory promiscuity + 0.8161 81.61%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9643 96.43%
Carcinogenicity (trinary) Danger 0.4579 45.79%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.9315 93.15%
Skin irritation - 0.7269 72.69%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7162 71.62%
Micronuclear + 0.6174 61.74%
Hepatotoxicity - 0.5196 51.96%
skin sensitisation - 0.7013 70.13%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.7977 79.77%
Acute Oral Toxicity (c) III 0.4480 44.80%
Estrogen receptor binding + 0.7969 79.69%
Androgen receptor binding + 0.6971 69.71%
Thyroid receptor binding + 0.5919 59.19%
Glucocorticoid receptor binding + 0.8886 88.86%
Aromatase binding + 0.5913 59.13%
PPAR gamma + 0.6897 68.97%
Honey bee toxicity - 0.7386 73.86%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9918 99.18%

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 98.68% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 98.45% 96.77%
CHEMBL2581 P07339 Cathepsin D 97.65% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.92% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.49% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.37% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.86% 96.61%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 94.74% 92.62%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 94.16% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.13% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 90.63% 95.93%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.59% 96.47%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.46% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.27% 86.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 90.15% 94.80%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.95% 95.56%
CHEMBL230 P35354 Cyclooxygenase-2 89.82% 89.63%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.30% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.13% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.63% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 84.96% 90.17%
CHEMBL2535 P11166 Glucose transporter 84.41% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.09% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.71% 89.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.22% 89.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.95% 96.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.73% 82.69%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.71% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.57% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 80.29% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.05% 100.00%

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.
Kadsura coccinea

Cross-Links

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PubChem 14729095
LOTUS LTS0270239
wikiData Q105181399