7,8-Dihydroxy-6-(2-hydroxypropan-2-yl)-4-methylnaphthalene-1-carbaldehyde

Details

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Internal ID 96f34f2a-7253-41c5-abdc-f22122548bf7
Taxonomy Benzenoids > Naphthalenes > Naphthols and derivatives
IUPAC Name 7,8-dihydroxy-6-(2-hydroxypropan-2-yl)-4-methylnaphthalene-1-carbaldehyde
SMILES (Canonical) CC1=C2C=C(C(=C(C2=C(C=C1)C=O)O)O)C(C)(C)O
SMILES (Isomeric) CC1=C2C=C(C(=C(C2=C(C=C1)C=O)O)O)C(C)(C)O
InChI InChI=1S/C15H16O4/c1-8-4-5-9(7-16)12-10(8)6-11(15(2,3)19)13(17)14(12)18/h4-7,17-19H,1-3H3
InChI Key KBVALMFOLUGDBB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H16O4
Molecular Weight 260.28 g/mol
Exact Mass 260.10485899 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.60
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7,8-Dihydroxy-6-(2-hydroxypropan-2-yl)-4-methylnaphthalene-1-carbaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9819 98.19%
Caco-2 + 0.5564 55.64%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7631 76.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8289 82.89%
OATP1B3 inhibitior + 0.8927 89.27%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.6591 65.91%
P-glycoprotein inhibitior - 0.9257 92.57%
P-glycoprotein substrate - 0.8639 86.39%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 0.7887 78.87%
CYP2D6 substrate - 0.7722 77.22%
CYP3A4 inhibition - 0.7013 70.13%
CYP2C9 inhibition - 0.7886 78.86%
CYP2C19 inhibition - 0.8987 89.87%
CYP2D6 inhibition - 0.8721 87.21%
CYP1A2 inhibition + 0.9066 90.66%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.6753 67.53%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5903 59.03%
Eye corrosion - 0.9900 99.00%
Eye irritation + 0.9557 95.57%
Skin irritation - 0.6304 63.04%
Skin corrosion - 0.8580 85.80%
Ames mutagenesis + 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6810 68.10%
Micronuclear + 0.6000 60.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.6483 64.83%
Respiratory toxicity - 0.7000 70.00%
Reproductive toxicity - 0.6333 63.33%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.8189 81.89%
Acute Oral Toxicity (c) III 0.7491 74.91%
Estrogen receptor binding + 0.8839 88.39%
Androgen receptor binding + 0.5810 58.10%
Thyroid receptor binding + 0.6572 65.72%
Glucocorticoid receptor binding + 0.8964 89.64%
Aromatase binding + 0.7570 75.70%
PPAR gamma + 0.6380 63.80%
Honey bee toxicity - 0.9484 94.84%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9873 98.73%

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 97.00% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.32% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 95.82% 91.49%
CHEMBL2581 P07339 Cathepsin D 95.30% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 94.26% 94.73%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 92.15% 98.11%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 89.95% 90.93%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 89.10% 93.65%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.68% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.83% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.49% 97.36%
CHEMBL1913 P09619 Platelet-derived growth factor receptor beta 80.23% 95.70%

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.
Emmotum nitens

Cross-Links

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PubChem 45117807
LOTUS LTS0119097
wikiData Q105138541