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Schizarin B

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 ced9a51a-f173-4df5-95b7-d6af662b7383
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(9R,10R,11S)-19-hydroxy-3,4,5-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-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H34O8/c1-8-13(2)27(29)35-23-15(4)14(3)9-16-10-18(30-5)25(31-6)26(32-7)20(16)21-17(23)11-19-24(22(21)28)34-12-33-19/h10-11,13-15,23,28H,8-9,12H2,1-7H3/t13?,14-,15-,23+/m1/s1
InChI Key ORAVERBYOHZBBN-UQIUVRODSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H34O8
Molecular Weight 486.60 g/mol
Exact Mass 486.22536804 g/mol
Topological Polar Surface Area (TPSA) 92.70 Ų
XlogP 5.70
Atomic LogP (AlogP) 5.27
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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((9R,10R,11S)-19-hydroxy-3,4,5-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-methylbutanoate
[(9R,10R,11S)-19-hydroxy-3,4,5-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-methylbutanoate
RefChem:181835
CHEMBL476698

2D Structure

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2D Structure of Schizarin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9820 98.20%
Caco-2 + 0.6782 67.82%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6337 63.37%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8405 84.05%
OATP1B3 inhibitior + 0.9076 90.76%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9756 97.56%
P-glycoprotein inhibitior + 0.7903 79.03%
P-glycoprotein substrate - 0.5575 55.75%
CYP3A4 substrate + 0.6579 65.79%
CYP2C9 substrate - 0.7891 78.91%
CYP2D6 substrate - 0.7930 79.30%
CYP3A4 inhibition + 0.6597 65.97%
CYP2C9 inhibition + 0.8746 87.46%
CYP2C19 inhibition + 0.7874 78.74%
CYP2D6 inhibition - 0.6606 66.06%
CYP1A2 inhibition - 0.6232 62.32%
CYP2C8 inhibition + 0.6447 64.47%
CYP inhibitory promiscuity + 0.7758 77.58%
UGT catelyzed + 0.6362 63.62%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4850 48.50%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9135 91.35%
Skin irritation - 0.7711 77.11%
Skin corrosion - 0.9597 95.97%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4802 48.02%
Micronuclear - 0.5226 52.26%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.7716 77.16%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.9550 95.50%
Acute Oral Toxicity (c) III 0.4492 44.92%
Estrogen receptor binding + 0.8068 80.68%
Androgen receptor binding + 0.5285 52.85%
Thyroid receptor binding + 0.7058 70.58%
Glucocorticoid receptor binding + 0.8766 87.66%
Aromatase binding + 0.5972 59.72%
PPAR gamma + 0.6462 64.62%
Honey bee toxicity - 0.7459 74.59%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5649 56.49%
Fish aquatic toxicity + 0.9904 99.04%

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 98.73% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.47% 91.11%
CHEMBL261 P00915 Carbonic anhydrase I 95.81% 96.76%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.96% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.55% 85.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 93.40% 92.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 93.06% 89.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.18% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.00% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.88% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.87% 99.17%
CHEMBL2581 P07339 Cathepsin D 90.46% 98.95%
CHEMBL2535 P11166 Glucose transporter 89.78% 98.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.13% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.71% 89.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.41% 98.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.76% 96.61%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.70% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.60% 95.56%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 85.96% 96.86%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 84.95% 82.67%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.40% 89.62%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.87% 94.80%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.29% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.36% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.99% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.80% 100.00%

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.
There are no matching plants.

Cross-Links

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PubChem 10582671
LOTUS LTS0229600
wikiData Q105210633