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Wentibianthrone 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 978242ff-aeb6-42aa-98c6-bf90919efeb9
Taxonomy Benzenoids > Anthracenes > Anthracenecarboxylic acids and derivatives > Anthracenecarboxylic acids
IUPAC Name [(2S)-2,3-dihydroxypropyl] 1,6,8-trihydroxy-10-(5-hydroxy-2,4-dimethoxy-7-methyl-10-oxo-9H-anthracen-9-yl)-3-methyl-9-oxo-10H-anthracene-2-carboxylate
SMILES (Canonical) CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=C(C(=C5)C)C(=O)OCC(CO)O)O)C(=O)C6=C4C=C(C=C6O)O)C=C(C=C3OC)OC
SMILES (Isomeric) CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=C(C(=C5)C)C(=O)OC[C@H](CO)O)O)C(=O)C6=C4C=C(C=C6O)O)C=C(C=C3OC)OC
InChI InChI=1S/C36H32O12/c1-14-5-19-27(22-10-18(46-3)11-25(47-4)31(22)34(43)29(19)23(40)6-14)28-20-7-15(2)26(36(45)48-13-17(39)12-37)33(42)32(20)35(44)30-21(28)8-16(38)9-24(30)41/h5-11,17,27-28,37-42H,12-13H2,1-4H3/t17-,27?,28?/m0/s1
InChI Key CHNYWESALWQWFE-UYFYBKGWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H32O12
Molecular Weight 656.60 g/mol
Exact Mass 656.18937645 g/mol
Topological Polar Surface Area (TPSA) 200.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 3.71
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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[(2S)-2,3-dihydroxypropyl] 1,6,8-trihydroxy-10-(5-hydroxy-2,4-dimethoxy-7-methyl-10-oxo-9H-anthracen-9-yl)-3-methyl-9-oxo-10H-anthracene-2-carboxylate
((2S)-2,3-dihydroxypropyl) 1,6,8-trihydroxy-10-(5-hydroxy-2,4-dimethoxy-7-methyl-10-oxo-9H-anthracen-9-yl)-3-methyl-9-oxo-10H-anthracene-2-carboxylate
(2S)-2,3-Dihydroxypropyl 4,4',5,7-tetrahydroxy-5',7'-dimethoxy-2,2'-dimethyl-10,10'-dioxo-9H,9'H,10H,10'H-(9,9'-bianthracene)-3-carboxylic acid
(2S)-2,3-Dihydroxypropyl 4,4',5,7-tetrahydroxy-5',7'-dimethoxy-2,2'-dimethyl-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-3-carboxylic acid
RefChem:194808
CHEMBL4458491
CHEBI:227183

2D Structure

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2D Structure of Wentibianthrone B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9282 92.82%
Caco-2 - 0.8340 83.40%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5770 57.70%
OATP2B1 inhibitior - 0.8553 85.53%
OATP1B1 inhibitior + 0.8912 89.12%
OATP1B3 inhibitior + 0.8782 87.82%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9670 96.70%
P-glycoprotein inhibitior + 0.7541 75.41%
P-glycoprotein substrate - 0.5581 55.81%
CYP3A4 substrate + 0.6630 66.30%
CYP2C9 substrate - 0.8065 80.65%
CYP2D6 substrate - 0.8449 84.49%
CYP3A4 inhibition - 0.9225 92.25%
CYP2C9 inhibition - 0.9101 91.01%
CYP2C19 inhibition - 0.9279 92.79%
CYP2D6 inhibition - 0.9584 95.84%
CYP1A2 inhibition - 0.5849 58.49%
CYP2C8 inhibition + 0.7755 77.55%
CYP inhibitory promiscuity - 0.9425 94.25%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8832 88.32%
Carcinogenicity (trinary) Non-required 0.7031 70.31%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.8834 88.34%
Skin irritation - 0.8474 84.74%
Skin corrosion - 0.9582 95.82%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8366 83.66%
Micronuclear + 0.6333 63.33%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8676 86.76%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7991 79.91%
Acute Oral Toxicity (c) III 0.6984 69.84%
Estrogen receptor binding + 0.8245 82.45%
Androgen receptor binding + 0.7088 70.88%
Thyroid receptor binding + 0.5323 53.23%
Glucocorticoid receptor binding + 0.6976 69.76%
Aromatase binding + 0.5214 52.14%
PPAR gamma + 0.6343 63.43%
Honey bee toxicity - 0.8248 82.48%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9212 92.12%

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 96.77% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.46% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.57% 98.95%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 93.58% 92.68%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.89% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.02% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.81% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.71% 99.17%
CHEMBL4208 P20618 Proteasome component C5 90.85% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.23% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 90.02% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.64% 91.07%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.50% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.08% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.24% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.57% 85.14%
CHEMBL3194 P02766 Transthyretin 84.50% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.27% 99.23%
CHEMBL4581 P52732 Kinesin-like protein 1 80.79% 93.18%
CHEMBL1929 P47989 Xanthine dehydrogenase 80.70% 96.12%

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 146682319
LOTUS LTS0201487
wikiData Q104959078