Kniphofione B

Details

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Internal ID 000df984-9a25-49e2-8058-4c156d9a5c55
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical) C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)COC(=O)C=CC4=CC=C(C=C4)O
SMILES (Isomeric) C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)COC(=O)/C=C/C4=CC=C(C=C4)O
InChI InChI=1S/C24H16O7/c25-15-7-4-13(5-8-15)6-9-20(28)31-12-14-10-17-22(19(27)11-14)24(30)21-16(23(17)29)2-1-3-18(21)26/h1-11,25-27H,12H2/b9-6+
InChI Key KCZMHHVFUMWLAY-RMKNXTFCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C24H16O7
Molecular Weight 416.40 g/mol
Exact Mass 416.08960285 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 3.34
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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CHEMBL3104874

2D Structure

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2D Structure of Kniphofione B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9769 97.69%
Caco-2 - 0.8648 86.48%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8684 86.84%
OATP2B1 inhibitior + 0.5641 56.41%
OATP1B1 inhibitior + 0.8926 89.26%
OATP1B3 inhibitior + 0.9541 95.41%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7545 75.45%
P-glycoprotein inhibitior - 0.5286 52.86%
P-glycoprotein substrate - 0.7972 79.72%
CYP3A4 substrate + 0.5799 57.99%
CYP2C9 substrate - 0.8069 80.69%
CYP2D6 substrate - 0.8800 88.00%
CYP3A4 inhibition - 0.7758 77.58%
CYP2C9 inhibition + 0.7600 76.00%
CYP2C19 inhibition + 0.5747 57.47%
CYP2D6 inhibition - 0.7702 77.02%
CYP1A2 inhibition + 0.5797 57.97%
CYP2C8 inhibition + 0.7601 76.01%
CYP inhibitory promiscuity + 0.5445 54.45%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8414 84.14%
Carcinogenicity (trinary) Non-required 0.5590 55.90%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.6780 67.80%
Skin irritation - 0.6863 68.63%
Skin corrosion - 0.9784 97.84%
Ames mutagenesis + 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3977 39.77%
Micronuclear + 0.6533 65.33%
Hepatotoxicity + 0.5853 58.53%
skin sensitisation - 0.8010 80.10%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity - 0.5667 56.67%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.5912 59.12%
Acute Oral Toxicity (c) III 0.4540 45.40%
Estrogen receptor binding + 0.8194 81.94%
Androgen receptor binding + 0.9435 94.35%
Thyroid receptor binding - 0.5776 57.76%
Glucocorticoid receptor binding + 0.7424 74.24%
Aromatase binding - 0.5063 50.63%
PPAR gamma + 0.7062 70.62%
Honey bee toxicity - 0.8294 82.94%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9957 99.57%

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
CHEMBL1951 P21397 Monoamine oxidase A 98.30% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.19% 86.33%
CHEMBL2581 P07339 Cathepsin D 96.10% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.74% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.72% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.55% 89.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 91.15% 91.71%
CHEMBL3401 O75469 Pregnane X receptor 90.43% 94.73%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 89.18% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 88.93% 95.93%
CHEMBL3194 P02766 Transthyretin 88.89% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.56% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.43% 99.15%
CHEMBL1937 Q92769 Histone deacetylase 2 88.20% 94.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.95% 96.00%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 85.28% 80.78%
CHEMBL2535 P11166 Glucose transporter 85.23% 98.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.88% 96.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.68% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.22% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.86% 96.09%
CHEMBL4208 P20618 Proteasome component C5 81.57% 90.00%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 80.89% 88.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.78% 85.31%

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.
Kniphofia ensifolia

Cross-Links

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PubChem 73053884
NPASS NPC147250
ChEMBL CHEMBL3104874