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[(9R,10R,11R)-5-hydroxy-3,4,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 2-methylpropanoate

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 b56b9b6b-1317-48b5-9bc1-06446a71f0aa
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(9R,10R,11R)-5-hydroxy-3,4,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 2-methylpropanoate
SMILES (Canonical) CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC(=O)C(C)C)OCO4)OC)OC)OC)O
SMILES (Isomeric) C[C@@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]1C)OC(=O)C(C)C)OCO4)OC)OC)OC)O
InChI InChI=1S/C26H32O8/c1-12(2)26(28)34-21-14(4)13(3)8-15-9-17(27)22(29-5)24(30-6)19(15)20-16(21)10-18-23(25(20)31-7)33-11-32-18/h9-10,12-14,21,27H,8,11H2,1-7H3/t13-,14-,21-/m1/s1
InChI Key IXJHNPVJQUADCS-ZMOMAAQPSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H32O8
Molecular Weight 472.50 g/mol
Exact Mass 472.20971797 g/mol
Topological Polar Surface Area (TPSA) 92.70 Ų
XlogP 5.30
Atomic LogP (AlogP) 4.88
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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(hydroxy-trimethoxy-dimethyl-[?]yl) 2-methylpropanoate

2D Structure

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2D Structure of [(9R,10R,11R)-5-hydroxy-3,4,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 2-methylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9811 98.11%
Caco-2 + 0.7287 72.87%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6857 68.57%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8813 88.13%
OATP1B3 inhibitior + 0.9301 93.01%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9597 95.97%
P-glycoprotein inhibitior + 0.7393 73.93%
P-glycoprotein substrate - 0.7423 74.23%
CYP3A4 substrate + 0.6227 62.27%
CYP2C9 substrate - 0.7891 78.91%
CYP2D6 substrate - 0.7930 79.30%
CYP3A4 inhibition + 0.6464 64.64%
CYP2C9 inhibition + 0.8297 82.97%
CYP2C19 inhibition + 0.7518 75.18%
CYP2D6 inhibition + 0.5563 55.63%
CYP1A2 inhibition - 0.5236 52.36%
CYP2C8 inhibition - 0.6094 60.94%
CYP inhibitory promiscuity + 0.6203 62.03%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4657 46.57%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9062 90.62%
Skin irritation - 0.7848 78.48%
Skin corrosion - 0.9644 96.44%
Ames mutagenesis - 0.5736 57.36%
Human Ether-a-go-go-Related Gene inhibition - 0.5193 51.93%
Micronuclear + 0.5274 52.74%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.7643 76.43%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.9291 92.91%
Acute Oral Toxicity (c) III 0.4857 48.57%
Estrogen receptor binding + 0.8190 81.90%
Androgen receptor binding - 0.4948 49.48%
Thyroid receptor binding + 0.6824 68.24%
Glucocorticoid receptor binding + 0.8403 84.03%
Aromatase binding + 0.5259 52.59%
PPAR gamma + 0.7764 77.64%
Honey bee toxicity - 0.7122 71.22%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9907 99.07%

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 98.95% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.79% 96.09%
CHEMBL261 P00915 Carbonic anhydrase I 96.58% 96.76%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.38% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.76% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.42% 92.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.77% 85.14%
CHEMBL217 P14416 Dopamine D2 receptor 88.54% 95.62%
CHEMBL2535 P11166 Glucose transporter 88.33% 98.75%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.25% 89.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.63% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.37% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.19% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.40% 99.17%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 85.57% 82.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.56% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.44% 95.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.83% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 84.76% 91.19%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 84.36% 80.96%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.00% 94.80%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.53% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.47% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.70% 96.47%
CHEMBL2581 P07339 Cathepsin D 81.43% 98.95%

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.
Schisandra neglecta

Cross-Links

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PubChem 71726172
NPASS NPC471154
ChEMBL CHEMBL2385093
LOTUS LTS0130090
wikiData Q105122212