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(9S,10S,11R)-3,4,5,11,19-pentamethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene

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 25fdf867-a129-44fd-8770-588501bf81a9
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (9S,10S,11R)-3,4,5,11,19-pentamethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene
SMILES (Canonical) CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC)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)OCO4)OC)OC)OC)OC
InChI InChI=1S/C24H30O7/c1-12-8-14-9-16(25-3)21(27-5)23(28-6)18(14)19-15(20(26-4)13(12)2)10-17-22(24(19)29-7)31-11-30-17/h9-10,12-13,20H,8,11H2,1-7H3/t12-,13-,20+/m0/s1
InChI Key DMSHFFHLWVNSCH-KQHSUYLTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C24H30O7
Molecular Weight 430.50 g/mol
Exact Mass 430.19915329 g/mol
Topological Polar Surface Area (TPSA) 64.60 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.63
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (9S,10S,11R)-3,4,5,11,19-pentamethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9915 99.15%
Caco-2 + 0.8899 88.99%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.4924 49.24%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9092 90.92%
OATP1B3 inhibitior + 0.9575 95.75%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9297 92.97%
P-glycoprotein inhibitior + 0.7496 74.96%
P-glycoprotein substrate - 0.7321 73.21%
CYP3A4 substrate + 0.6115 61.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.3761 37.61%
CYP3A4 inhibition + 0.7143 71.43%
CYP2C9 inhibition + 0.7326 73.26%
CYP2C19 inhibition + 0.7861 78.61%
CYP2D6 inhibition + 0.6707 67.07%
CYP1A2 inhibition + 0.6593 65.93%
CYP2C8 inhibition + 0.5066 50.66%
CYP inhibitory promiscuity + 0.8127 81.27%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9408 94.08%
Carcinogenicity (trinary) Non-required 0.4035 40.35%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.8438 84.38%
Skin irritation - 0.7822 78.22%
Skin corrosion - 0.9692 96.92%
Ames mutagenesis - 0.5454 54.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7658 76.58%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.6641 66.41%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.8192 81.92%
Acute Oral Toxicity (c) III 0.6208 62.08%
Estrogen receptor binding + 0.8313 83.13%
Androgen receptor binding - 0.5230 52.30%
Thyroid receptor binding + 0.7856 78.56%
Glucocorticoid receptor binding + 0.8469 84.69%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7500 75.00%
Honey bee toxicity - 0.7014 70.14%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9855 98.55%

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 95.38% 91.11%
CHEMBL261 P00915 Carbonic anhydrase I 94.03% 96.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.87% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.61% 96.77%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 90.99% 82.67%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 90.95% 96.86%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.51% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.19% 92.62%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.18% 94.80%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 87.78% 94.03%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.57% 89.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.99% 94.45%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 85.58% 80.96%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.43% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.74% 95.89%
CHEMBL2535 P11166 Glucose transporter 84.07% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.30% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.16% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.81% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.51% 99.17%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.19% 82.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.92% 97.09%
CHEMBL3438 Q05513 Protein kinase C zeta 80.01% 88.48%

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 lancifolia

Cross-Links

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PubChem 23583762
NPASS NPC197443
LOTUS LTS0264978
wikiData Q104985306