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[(8S,9S,10S,11R)-11-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-8-yl] (Z)-2-methylbut-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 d9195158-c5d5-4e27-bbbe-0237dbed8a06
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(8S,9S,10S,11R)-11-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-8-yl] (Z)-2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C(C1(C)O)C)OC(=O)C)OCO4)OC)O)OC)OC
SMILES (Isomeric) C/C=C(/C)\C(=O)O[C@H]1C2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]([C@]1(C)O)C)OC(=O)C)OCO4)OC)O)OC)OC
InChI InChI=1S/C29H34O11/c1-9-13(2)28(32)40-27-17-11-18(34-6)24(35-7)22(31)20(17)21-16(10-19-25(26(21)36-8)38-12-37-19)23(39-15(4)30)14(3)29(27,5)33/h9-11,14,23,27,31,33H,12H2,1-8H3/b13-9-/t14-,23+,27-,29-/m0/s1
InChI Key ZHZVNQFAMMCAJH-YTBDCXFJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H34O11
Molecular Weight 558.60 g/mol
Exact Mass 558.21011190 g/mol
Topological Polar Surface Area (TPSA) 139.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 4.37
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(8S,9S,10S,11R)-11-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-8-yl] (Z)-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 + 0.9847 98.47%
Caco-2 - 0.5792 57.92%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7367 73.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8371 83.71%
OATP1B3 inhibitior + 0.8957 89.57%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9560 95.60%
P-glycoprotein inhibitior + 0.8533 85.33%
P-glycoprotein substrate - 0.5400 54.00%
CYP3A4 substrate + 0.6739 67.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8885 88.85%
CYP3A4 inhibition + 0.7885 78.85%
CYP2C9 inhibition + 0.7784 77.84%
CYP2C19 inhibition + 0.6777 67.77%
CYP2D6 inhibition - 0.7425 74.25%
CYP1A2 inhibition - 0.7012 70.12%
CYP2C8 inhibition + 0.7131 71.31%
CYP inhibitory promiscuity + 0.7781 77.81%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9643 96.43%
Carcinogenicity (trinary) Danger 0.4625 46.25%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.8925 89.25%
Skin irritation - 0.7569 75.69%
Skin corrosion - 0.9493 94.93%
Ames mutagenesis + 0.5064 50.64%
Human Ether-a-go-go-Related Gene inhibition - 0.6411 64.11%
Micronuclear + 0.7874 78.74%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.6789 67.89%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.6790 67.90%
Acute Oral Toxicity (c) III 0.5176 51.76%
Estrogen receptor binding + 0.8367 83.67%
Androgen receptor binding + 0.6359 63.59%
Thyroid receptor binding + 0.6386 63.86%
Glucocorticoid receptor binding + 0.8215 82.15%
Aromatase binding + 0.5773 57.73%
PPAR gamma + 0.7604 76.04%
Honey bee toxicity - 0.6223 62.23%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9910 99.10%

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 99.80% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.04% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.56% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.38% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.93% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.77% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.69% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.76% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 87.10% 91.19%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.80% 92.94%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.17% 89.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.13% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.75% 100.00%
CHEMBL4208 P20618 Proteasome component C5 82.65% 90.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.53% 94.80%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 82.25% 80.96%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.07% 94.00%
CHEMBL2581 P07339 Cathepsin D 80.97% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.88% 95.89%

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.
There are no matching plants.

Cross-Links

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PubChem 10257174
LOTUS LTS0265969
wikiData Q105376188