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[(8R,9S,10R,11S)-8-acetyloxy-3,9-dihydroxy-4,5,19-trimethoxy-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] (E)-3-phenylprop-2-enoate

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 01127a85-0aee-4f93-8b74-5f814d137d54
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(8R,9S,10R,11S)-8-acetyloxy-3,9-dihydroxy-4,5,19-trimethoxy-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] (E)-3-phenylprop-2-enoate
SMILES (Canonical) CC1C(C2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1(C)O)OC(=O)C)OC)OC)O)OC)OCO3)OC(=O)C=CC5=CC=CC=C5
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)C)OC)OC)O)OC)OCO3)OC(=O)/C=C/C5=CC=CC=C5
InChI InChI=1S/C33H34O11/c1-17-28(44-24(35)13-12-19-10-8-7-9-11-19)20-14-23-30(42-16-41-23)31(40-6)26(20)25-21(32(33(17,3)37)43-18(2)34)15-22(38-4)29(39-5)27(25)36/h7-15,17,28,32,36-37H,16H2,1-6H3/b13-12+/t17-,28+,32-,33+/m1/s1
InChI Key JCDVQBGWJDNTFK-QTCZOLMASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H34O11
Molecular Weight 606.60 g/mol
Exact Mass 606.21011190 g/mol
Topological Polar Surface Area (TPSA) 139.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 5.12
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 [(8R,9S,10R,11S)-8-acetyloxy-3,9-dihydroxy-4,5,19-trimethoxy-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] (E)-3-phenylprop-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 + 0.9777 97.77%
Caco-2 - 0.7214 72.14%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7314 73.14%
OATP2B1 inhibitior - 0.8599 85.99%
OATP1B1 inhibitior + 0.8311 83.11%
OATP1B3 inhibitior + 0.8827 88.27%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9901 99.01%
P-glycoprotein inhibitior + 0.8863 88.63%
P-glycoprotein substrate - 0.5292 52.92%
CYP3A4 substrate + 0.6799 67.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8773 87.73%
CYP3A4 inhibition + 0.7490 74.90%
CYP2C9 inhibition + 0.7130 71.30%
CYP2C19 inhibition - 0.5504 55.04%
CYP2D6 inhibition - 0.6958 69.58%
CYP1A2 inhibition - 0.8828 88.28%
CYP2C8 inhibition + 0.8493 84.93%
CYP inhibitory promiscuity + 0.6555 65.55%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9643 96.43%
Carcinogenicity (trinary) Danger 0.4548 45.48%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9048 90.48%
Skin irritation - 0.7781 77.81%
Skin corrosion - 0.9467 94.67%
Ames mutagenesis - 0.6554 65.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3646 36.46%
Micronuclear + 0.7774 77.74%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.6963 69.63%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.8716 87.16%
Acute Oral Toxicity (c) III 0.5482 54.82%
Estrogen receptor binding + 0.8485 84.85%
Androgen receptor binding + 0.7467 74.67%
Thyroid receptor binding + 0.6927 69.27%
Glucocorticoid receptor binding + 0.8483 84.83%
Aromatase binding + 0.5758 57.58%
PPAR gamma + 0.8042 80.42%
Honey bee toxicity - 0.6833 68.33%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9868 98.68%

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 99.84% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.46% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.81% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.64% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.81% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.55% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.36% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.72% 85.14%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 91.77% 89.44%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.82% 93.99%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.64% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.01% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.53% 96.77%
CHEMBL2581 P07339 Cathepsin D 85.56% 98.95%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.68% 89.50%
CHEMBL4208 P20618 Proteasome component C5 83.38% 90.00%
CHEMBL5028 O14672 ADAM10 82.16% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 81.96% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.46% 99.23%

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 philippinensis

Cross-Links

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PubChem 163020015
LOTUS LTS0248536
wikiData Q105124739