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[(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-2-methylbut-2-enoyl]-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 1bee13ff-6625-4492-b313-3786485ff102
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-2-methylbut-2-enoyl]-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) CC=C(C)C(=O)C1C2=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)[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/C37H40O10/c1-9-20(2)31(39)30-23-17-25(41-5)33(42-6)35(43-7)28(23)29-24(18-26-34(36(29)44-8)46-19-45-26)32(21(3)37(30,4)40)47-27(38)16-15-22-13-11-10-12-14-22/h9-18,21,30,32,40H,19H2,1-8H3/b16-15+,20-9+/t21-,30+,32+,37-/m0/s1
InChI Key AXPBCKBCCYODQS-ZIRAGJQESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H40O10
Molecular Weight 644.70 g/mol
Exact Mass 644.26214747 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 6.43
H-Bond Acceptor 10
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-8-[(E)-2-methylbut-2-enoyl]-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 + 0.9898 98.98%
Caco-2 - 0.6798 67.98%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7542 75.42%
OATP2B1 inhibitior - 0.8585 85.85%
OATP1B1 inhibitior + 0.8474 84.74%
OATP1B3 inhibitior + 0.9255 92.55%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9969 99.69%
P-glycoprotein inhibitior + 0.9238 92.38%
P-glycoprotein substrate + 0.5549 55.49%
CYP3A4 substrate + 0.6827 68.27%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8960 89.60%
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 - 0.7000 70.00%
Carcinogenicity (binary) - 0.9543 95.43%
Carcinogenicity (trinary) Danger 0.4632 46.32%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9034 90.34%
Skin irritation - 0.7542 75.42%
Skin corrosion - 0.9546 95.46%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7383 73.83%
Micronuclear + 0.7774 77.74%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.6421 64.21%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.8568 85.68%
Acute Oral Toxicity (c) III 0.4388 43.88%
Estrogen receptor binding + 0.8282 82.82%
Androgen receptor binding + 0.7873 78.73%
Thyroid receptor binding + 0.6634 66.34%
Glucocorticoid receptor binding + 0.8475 84.75%
Aromatase binding + 0.5760 57.60%
PPAR gamma + 0.7899 78.99%
Honey bee toxicity - 0.7122 71.22%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5200 52.00%
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 99.36% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.49% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.61% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.10% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.52% 96.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 94.41% 89.44%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.48% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.43% 96.77%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.31% 95.50%
CHEMBL5028 O14672 ADAM10 87.26% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.20% 92.62%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.58% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.37% 94.45%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.26% 89.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.73% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.45% 96.95%
CHEMBL2581 P07339 Cathepsin D 83.17% 98.95%
CHEMBL4208 P20618 Proteasome component C5 82.70% 90.00%
CHEMBL2535 P11166 Glucose transporter 82.28% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.89% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.42% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.14% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.33% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 80.18% 91.19%

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.
Schisandra propinqua

Cross-Links

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PubChem 45268361
LOTUS LTS0169609
wikiData Q104920700