PlantaeDB Logo
Login Sign-up

[(9S,10S,11S)-10-hydroxy-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] 3-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

Top
Internal ID 0e5c7238-8a3a-4d8a-8a57-e2f292569243
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(9S,10S,11S)-10-hydroxy-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] 3-methylbut-2-enoate
SMILES (Canonical) CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1(C)O)OC(=O)C=C(C)C)OCO4)OC)OC)OC)OC
SMILES (Isomeric) C[C@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@]1(C)O)OC(=O)C=C(C)C)OCO4)OC)OC)OC)OC
InChI InChI=1S/C28H34O9/c1-14(2)9-20(29)37-27-17-12-19-24(36-13-35-19)26(34-8)22(17)21-16(10-15(3)28(27,4)30)11-18(31-5)23(32-6)25(21)33-7/h9,11-12,15,27,30H,10,13H2,1-8H3/t15-,27-,28-/m0/s1
InChI Key LCQKYZXWCLBYHK-WIKKSFEZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H34O9
Molecular Weight 514.60 g/mol
Exact Mass 514.22028266 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.61
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(9S,10S,11S)-10-hydroxy-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] 3-methylbut-2-enoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9957 99.57%
Caco-2 + 0.7015 70.15%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7074 70.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8876 88.76%
OATP1B3 inhibitior + 0.9130 91.30%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9711 97.11%
P-glycoprotein inhibitior + 0.8893 88.93%
P-glycoprotein substrate - 0.5688 56.88%
CYP3A4 substrate + 0.6859 68.59%
CYP2C9 substrate - 0.5962 59.62%
CYP2D6 substrate - 0.8868 88.68%
CYP3A4 inhibition + 0.8938 89.38%
CYP2C9 inhibition + 0.7628 76.28%
CYP2C19 inhibition + 0.8074 80.74%
CYP2D6 inhibition - 0.6304 63.04%
CYP1A2 inhibition + 0.5285 52.85%
CYP2C8 inhibition + 0.6320 63.20%
CYP inhibitory promiscuity + 0.7003 70.03%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4892 48.92%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.8880 88.80%
Skin irritation - 0.7610 76.10%
Skin corrosion - 0.9478 94.78%
Ames mutagenesis - 0.5308 53.08%
Human Ether-a-go-go-Related Gene inhibition - 0.4538 45.38%
Micronuclear + 0.5374 53.74%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.6969 69.69%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8152 81.52%
Acute Oral Toxicity (c) III 0.4898 48.98%
Estrogen receptor binding + 0.9051 90.51%
Androgen receptor binding + 0.5209 52.09%
Thyroid receptor binding + 0.6585 65.85%
Glucocorticoid receptor binding + 0.8203 82.03%
Aromatase binding + 0.6156 61.56%
PPAR gamma + 0.8062 80.62%
Honey bee toxicity - 0.5446 54.46%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9974 99.74%

Targets

Top

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 99.00% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.23% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.80% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.28% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.04% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.73% 89.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 91.30% 89.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.24% 95.56%
CHEMBL261 P00915 Carbonic anhydrase I 91.12% 96.76%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.88% 85.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.87% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.25% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.89% 95.89%
CHEMBL2581 P07339 Cathepsin D 87.51% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 86.94% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.59% 99.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.34% 92.94%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 83.33% 82.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.20% 95.89%
CHEMBL217 P14416 Dopamine D2 receptor 83.18% 95.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.59% 97.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.82% 96.00%
CHEMBL2535 P11166 Glucose transporter 80.41% 98.75%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 80.24% 80.96%

Plants that contains it

Top
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 arisanensis
Schisandra chinensis
Schisandra neglecta

Cross-Links

Top
PubChem 6325287
NPASS NPC224472
ChEMBL CHEMBL1081698
LOTUS LTS0123905
wikiData Q105149947