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[(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-[(E)-3-phenylprop-2-enoyl]oxy-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 d1482ccb-4f01-4f94-8c12-0033f6df21f8
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-[(E)-3-phenylprop-2-enoyl]oxy-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=CC5=CC=CC=C5)OCO4)OC)OC)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=C/C5=CC=CC=C5)OCO4)OC)OC)OC)OC
InChI InChI=1S/C37H40O11/c1-9-20(2)36(39)48-35-24-18-25(41-5)31(42-6)33(43-7)29(24)28-23(17-26-32(34(28)44-8)46-19-45-26)30(21(3)37(35,4)40)47-27(38)16-15-22-13-11-10-12-14-22/h9-18,21,30,35,40H,19H2,1-8H3/b16-15+,20-9-/t21-,30+,35-,37-/m0/s1
InChI Key SXBFZXGHYJARIG-GHSHVXGZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H40O11
Molecular Weight 660.70 g/mol
Exact Mass 660.25706209 g/mol
Topological Polar Surface Area (TPSA) 128.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 6.37
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-[(E)-3-phenylprop-2-enoyl]oxy-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 + 0.9898 98.98%
Caco-2 - 0.7133 71.33%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7542 75.42%
OATP2B1 inhibitior - 0.8565 85.65%
OATP1B1 inhibitior + 0.8484 84.84%
OATP1B3 inhibitior + 0.9255 92.55%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9944 99.44%
P-glycoprotein inhibitior + 0.9232 92.32%
P-glycoprotein substrate + 0.5468 54.68%
CYP3A4 substrate + 0.6806 68.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8943 89.43%
CYP3A4 inhibition + 0.8705 87.05%
CYP2C9 inhibition + 0.7526 75.26%
CYP2C19 inhibition + 0.6924 69.24%
CYP2D6 inhibition - 0.7369 73.69%
CYP1A2 inhibition - 0.6821 68.21%
CYP2C8 inhibition + 0.8339 83.39%
CYP inhibitory promiscuity + 0.7378 73.78%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9543 95.43%
Carcinogenicity (trinary) Danger 0.4632 46.32%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9037 90.37%
Skin irritation - 0.7542 75.42%
Skin corrosion - 0.9546 95.46%
Ames mutagenesis - 0.5554 55.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7330 73.30%
Micronuclear + 0.7774 77.74%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.6421 64.21%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.8099 80.99%
Acute Oral Toxicity (c) III 0.4388 43.88%
Estrogen receptor binding + 0.8353 83.53%
Androgen receptor binding + 0.7553 75.53%
Thyroid receptor binding + 0.6745 67.45%
Glucocorticoid receptor binding + 0.8542 85.42%
Aromatase binding + 0.5980 59.80%
PPAR gamma + 0.7888 78.88%
Honey bee toxicity - 0.6642 66.42%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9906 99.06%

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 99.61% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.45% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.48% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.87% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.74% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.28% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.09% 94.45%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 91.20% 89.44%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.37% 95.50%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.83% 93.99%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.45% 92.62%
CHEMBL4302 P08183 P-glycoprotein 1 87.17% 92.98%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.72% 96.77%
CHEMBL4208 P20618 Proteasome component C5 84.21% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.72% 99.23%
CHEMBL2581 P07339 Cathepsin D 83.56% 98.95%
CHEMBL5028 O14672 ADAM10 83.13% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.32% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.24% 93.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.60% 89.62%
CHEMBL2535 P11166 Glucose transporter 80.49% 98.75%

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 44179345
NPASS NPC11865