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Karuquinone 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 10ec1416-848c-4ddc-9086-469aca216d76
Taxonomy Benzenoids > Tetralins
IUPAC Name 4,5,8-trihydroxy-6-methyl-7-(2-oxopropyl)-3,4-dihydro-2H-naphthalen-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C14H16O5/c1-6(15)5-8-7(2)13(18)11-9(16)3-4-10(17)12(11)14(8)19/h9,16,18-19H,3-5H2,1-2H3
InChI Key UFGYFAZEBIZXTJ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C14H16O5
Molecular Weight 264.27 g/mol
Exact Mass 264.09977361 g/mol
Topological Polar Surface Area (TPSA) 94.80 Ų
XlogP 0.70
Atomic LogP (AlogP) 1.55
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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CHEMBL3334766

2D Structure

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2D Structure of Karuquinone B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9787 97.87%
Caco-2 + 0.5761 57.61%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.7642 76.42%
OATP2B1 inhibitior - 0.8503 85.03%
OATP1B1 inhibitior + 0.8518 85.18%
OATP1B3 inhibitior + 0.9490 94.90%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9122 91.22%
P-glycoprotein inhibitior - 0.9298 92.98%
P-glycoprotein substrate - 0.8596 85.96%
CYP3A4 substrate + 0.5181 51.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7891 78.91%
CYP3A4 inhibition + 0.5052 50.52%
CYP2C9 inhibition - 0.7577 75.77%
CYP2C19 inhibition - 0.8224 82.24%
CYP2D6 inhibition - 0.7750 77.50%
CYP1A2 inhibition + 0.7676 76.76%
CYP2C8 inhibition - 0.8314 83.14%
CYP inhibitory promiscuity - 0.7657 76.57%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8622 86.22%
Carcinogenicity (trinary) Non-required 0.7038 70.38%
Eye corrosion - 0.9877 98.77%
Eye irritation + 0.7260 72.60%
Skin irritation - 0.5974 59.74%
Skin corrosion - 0.7552 75.52%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6468 64.68%
Micronuclear - 0.7600 76.00%
Hepatotoxicity + 0.5283 52.83%
skin sensitisation - 0.7578 75.78%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8793 87.93%
Acute Oral Toxicity (c) III 0.6645 66.45%
Estrogen receptor binding + 0.5532 55.32%
Androgen receptor binding - 0.6652 66.52%
Thyroid receptor binding - 0.7285 72.85%
Glucocorticoid receptor binding + 0.6403 64.03%
Aromatase binding - 0.8404 84.04%
PPAR gamma - 0.5531 55.31%
Honey bee toxicity - 0.9414 94.14%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9755 97.55%

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 95.44% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.67% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.40% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.74% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.33% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.84% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.48% 85.14%
CHEMBL4040 P28482 MAP kinase ERK2 80.04% 83.82%

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 86275691
LOTUS LTS0123031
wikiData Q77495914