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(8R,9S,10R)-3,4,5,8-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-19-ol

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 ce2d63e7-91f6-4580-81d1-a993ce1830f6
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (8R,9S,10R)-3,4,5,8-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-19-ol
SMILES (Canonical) CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1C)OC)OC)OC)OC)O)OCO3
SMILES (Isomeric) C[C@@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@H]1C)OC)OC)OC)OC)O)OCO3
InChI InChI=1S/C23H28O7/c1-11-7-13-8-16-21(30-10-29-16)19(24)17(13)18-14(20(26-4)12(11)2)9-15(25-3)22(27-5)23(18)28-6/h8-9,11-12,20,24H,7,10H2,1-6H3/t11-,12+,20-/m1/s1
InChI Key GTLDKOQJGKMQIA-XAAFQQQXSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C23H28O7
Molecular Weight 416.50 g/mol
Exact Mass 416.18350323 g/mol
Topological Polar Surface Area (TPSA) 75.60 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.33
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (8R,9S,10R)-3,4,5,8-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-19-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9717 97.17%
Caco-2 + 0.8381 83.81%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5525 55.25%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8771 87.71%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8673 86.73%
P-glycoprotein inhibitior + 0.6354 63.54%
P-glycoprotein substrate - 0.7090 70.90%
CYP3A4 substrate + 0.6341 63.41%
CYP2C9 substrate - 0.7980 79.80%
CYP2D6 substrate + 0.3724 37.24%
CYP3A4 inhibition + 0.5902 59.02%
CYP2C9 inhibition + 0.7733 77.33%
CYP2C19 inhibition + 0.7027 70.27%
CYP2D6 inhibition + 0.5993 59.93%
CYP1A2 inhibition + 0.5624 56.24%
CYP2C8 inhibition + 0.5796 57.96%
CYP inhibitory promiscuity + 0.7115 71.15%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9508 95.08%
Carcinogenicity (trinary) Non-required 0.4123 41.23%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.8494 84.94%
Skin irritation - 0.7668 76.68%
Skin corrosion - 0.9614 96.14%
Ames mutagenesis - 0.5654 56.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7040 70.40%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.7726 77.26%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7960 79.60%
Acute Oral Toxicity (c) III 0.4814 48.14%
Estrogen receptor binding + 0.8182 81.82%
Androgen receptor binding - 0.5198 51.98%
Thyroid receptor binding + 0.7952 79.52%
Glucocorticoid receptor binding + 0.7825 78.25%
Aromatase binding + 0.6096 60.96%
PPAR gamma + 0.8012 80.12%
Honey bee toxicity - 0.7479 74.79%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6151 61.51%
Fish aquatic toxicity + 0.9809 98.09%

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 98.91% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.83% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.49% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.35% 86.33%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 89.66% 91.79%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 89.28% 82.67%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.71% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.62% 92.62%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 87.24% 96.86%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.69% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.37% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.60% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.21% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.84% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.07% 89.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.03% 95.56%
CHEMBL2535 P11166 Glucose transporter 83.93% 98.75%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.70% 94.80%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.25% 89.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.77% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.70% 92.94%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 81.64% 94.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.90% 100.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.52% 82.38%

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 rubriflora

Cross-Links

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PubChem 163090344
LOTUS LTS0196905
wikiData Q105018968