(9,19-Dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-11-propanoyloxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) 2-methylbut-2-enoate

Details

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Internal ID 37d53e4a-bb1f-44a5-a7b3-0e3df33a3eb0
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-11-propanoyloxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) 2-methylbut-2-enoate
SMILES (Canonical) CCC(=O)OC1C(C(C(C2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)O)OC)OC)OC)OC(=O)C(=CC)C)(C)O)C
SMILES (Isomeric) CCC(=O)OC1C(C(C(C2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)O)OC)OC)OC)OC(=O)C(=CC)C)(C)O)C
InChI InChI=1S/C30H36O11/c1-9-14(3)29(33)41-28-17-12-18(35-6)26(36-7)27(37-8)22(17)21-16(11-19-25(23(21)32)39-13-38-19)24(40-20(31)10-2)15(4)30(28,5)34/h9,11-12,15,24,28,32,34H,10,13H2,1-8H3
InChI Key PZUOREBOSWXUHX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H36O11
Molecular Weight 572.60 g/mol
Exact Mass 572.22576196 g/mol
Topological Polar Surface Area (TPSA) 139.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.76
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (9,19-Dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-11-propanoyloxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) 2-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9760 97.60%
Caco-2 - 0.6049 60.49%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7639 76.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8232 82.32%
OATP1B3 inhibitior + 0.9029 90.29%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9743 97.43%
P-glycoprotein inhibitior + 0.8664 86.64%
P-glycoprotein substrate + 0.6068 60.68%
CYP3A4 substrate + 0.6855 68.55%
CYP2C9 substrate - 0.8071 80.71%
CYP2D6 substrate - 0.8799 87.99%
CYP3A4 inhibition + 0.7360 73.60%
CYP2C9 inhibition + 0.7030 70.30%
CYP2C19 inhibition + 0.5992 59.92%
CYP2D6 inhibition - 0.8103 81.03%
CYP1A2 inhibition - 0.7355 73.55%
CYP2C8 inhibition + 0.7715 77.15%
CYP inhibitory promiscuity + 0.8203 82.03%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9843 98.43%
Carcinogenicity (trinary) Danger 0.4239 42.39%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.8946 89.46%
Skin irritation - 0.7660 76.60%
Skin corrosion - 0.9436 94.36%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5764 57.64%
Micronuclear + 0.6992 69.92%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.7270 72.70%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8285 82.85%
Acute Oral Toxicity (c) III 0.5284 52.84%
Estrogen receptor binding + 0.8265 82.65%
Androgen receptor binding + 0.6328 63.28%
Thyroid receptor binding + 0.6123 61.23%
Glucocorticoid receptor binding + 0.8508 85.08%
Aromatase binding + 0.6406 64.06%
PPAR gamma + 0.7713 77.13%
Honey bee toxicity - 0.6543 65.43%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9864 98.64%

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 99.75% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.74% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.34% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.12% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.04% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.23% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.52% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.11% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.63% 96.95%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.47% 89.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.31% 92.94%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.65% 94.80%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.98% 96.00%
CHEMBL2581 P07339 Cathepsin D 84.92% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.90% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.37% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.56% 95.89%
CHEMBL4208 P20618 Proteasome component C5 81.58% 90.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.11% 89.62%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.96% 97.25%
CHEMBL2535 P11166 Glucose transporter 80.68% 98.75%

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 oblongifolia
Schisandra propinqua

Cross-Links

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PubChem 162846499
LOTUS LTS0099195
wikiData Q105217141