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Kadsurin

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 65894dbb-cb14-406a-aaf1-8570138c5f09
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(9R,10R,11R)-3,4,5,19-tetramethoxy-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] acetate
SMILES (Canonical) CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC(=O)C)OCO4)OC)OC)OC)OC
SMILES (Isomeric) C[C@@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]1C)OC(=O)C)OCO4)OC)OC)OC)OC
InChI InChI=1S/C25H30O8/c1-12-8-15-9-17(27-4)22(28-5)24(29-6)19(15)20-16(21(13(12)2)33-14(3)26)10-18-23(25(20)30-7)32-11-31-18/h9-10,12-13,21H,8,11H2,1-7H3/t12-,13-,21-/m1/s1
InChI Key QUGMSTJBNZWXQS-SQHYZVFZSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C25H30O8
Molecular Weight 458.50 g/mol
Exact Mass 458.19406791 g/mol
Topological Polar Surface Area (TPSA) 81.70 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.55
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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Ananolignan A
51670-40-7
CHEBI:67453
[(9R,10R,11R)-3,4,5,19-tetramethoxy-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] acetate
3,4,5,19-Tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-ol
[tetramethoxy(dimethyl)[?]yl] acetate
Kadsurin, (-)-
CHEMBL559796
DTXSID80199608
AC-31926
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Kadsurin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9939 99.39%
Caco-2 + 0.8210 82.10%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5719 57.19%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9010 90.10%
OATP1B3 inhibitior + 0.9526 95.26%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9800 98.00%
P-glycoprotein inhibitior + 0.8272 82.72%
P-glycoprotein substrate - 0.7142 71.42%
CYP3A4 substrate + 0.6430 64.30%
CYP2C9 substrate - 0.7874 78.74%
CYP2D6 substrate - 0.8027 80.27%
CYP3A4 inhibition + 0.7847 78.47%
CYP2C9 inhibition + 0.7527 75.27%
CYP2C19 inhibition + 0.8160 81.60%
CYP2D6 inhibition + 0.5464 54.64%
CYP1A2 inhibition - 0.5132 51.32%
CYP2C8 inhibition + 0.5470 54.70%
CYP inhibitory promiscuity + 0.7614 76.14%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4535 45.35%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.8700 87.00%
Skin irritation - 0.7814 78.14%
Skin corrosion - 0.9724 97.24%
Ames mutagenesis - 0.5808 58.08%
Human Ether-a-go-go-Related Gene inhibition + 0.7234 72.34%
Micronuclear + 0.5574 55.74%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.6527 65.27%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.7980 79.80%
Acute Oral Toxicity (c) III 0.5703 57.03%
Estrogen receptor binding + 0.8601 86.01%
Androgen receptor binding - 0.5252 52.52%
Thyroid receptor binding + 0.7223 72.23%
Glucocorticoid receptor binding + 0.8692 86.92%
Aromatase binding - 0.6188 61.88%
PPAR gamma + 0.7255 72.55%
Honey bee toxicity - 0.6796 67.96%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5949 59.49%
Fish aquatic toxicity + 0.9900 99.00%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.58% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.26% 91.11%
CHEMBL261 P00915 Carbonic anhydrase I 96.10% 96.76%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.57% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.22% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.88% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.94% 96.77%
CHEMBL2413 P32246 C-C chemokine receptor type 1 91.64% 89.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.47% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.22% 95.89%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.35% 94.80%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.28% 99.17%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 87.80% 82.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.29% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.49% 95.56%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 85.45% 96.86%
CHEMBL217 P14416 Dopamine D2 receptor 85.22% 95.62%
CHEMBL2535 P11166 Glucose transporter 85.21% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 84.51% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.56% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.22% 97.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.14% 96.95%

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 coccinea
Kadsura heteroclita
Schisandra propinqua

Cross-Links

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PubChem 171064
NPASS NPC76415
LOTUS LTS0055131
wikiData Q15426250