1-[7-(7-Acetyl-1,8-dihydroxy-6-methylnaphthalen-2-yl)-1,8-dihydroxy-3-methyl-1,2-dihydronaphthalen-2-yl]ethanone

Details

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Internal ID a562268f-57aa-4248-95fd-6c01f749b807
Taxonomy Benzenoids > Naphthalenes > Naphthols and derivatives
IUPAC Name 1-[7-(7-acetyl-1,8-dihydroxy-6-methylnaphthalen-2-yl)-1,8-dihydroxy-3-methyl-1,2-dihydronaphthalen-2-yl]ethanone
SMILES (Canonical) CC1=CC2=C(C(C1C(=O)C)O)C(=C(C=C2)C3=C(C4=C(C=C3)C=C(C(=C4O)C(=O)C)C)O)O
SMILES (Isomeric) CC1=CC2=C(C(C1C(=O)C)O)C(=C(C=C2)C3=C(C4=C(C=C3)C=C(C(=C4O)C(=O)C)C)O)O
InChI InChI=1S/C26H24O6/c1-11-9-15-5-7-17(23(29)21(15)25(31)19(11)13(3)27)18-8-6-16-10-12(2)20(14(4)28)26(32)22(16)24(18)30/h5-10,19,25,29-32H,1-4H3
InChI Key NHTFVOKKQWBTNP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H24O6
Molecular Weight 432.50 g/mol
Exact Mass 432.15728848 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.79
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[7-(7-Acetyl-1,8-dihydroxy-6-methylnaphthalen-2-yl)-1,8-dihydroxy-3-methyl-1,2-dihydronaphthalen-2-yl]ethanone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9938 99.38%
Caco-2 - 0.6713 67.13%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8167 81.67%
OATP2B1 inhibitior + 0.5707 57.07%
OATP1B1 inhibitior + 0.8303 83.03%
OATP1B3 inhibitior - 0.2235 22.35%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9098 90.98%
P-glycoprotein inhibitior - 0.4525 45.25%
P-glycoprotein substrate - 0.5316 53.16%
CYP3A4 substrate + 0.6041 60.41%
CYP2C9 substrate - 0.7887 78.87%
CYP2D6 substrate - 0.8372 83.72%
CYP3A4 inhibition - 0.5473 54.73%
CYP2C9 inhibition + 0.8709 87.09%
CYP2C19 inhibition + 0.6433 64.33%
CYP2D6 inhibition - 0.8196 81.96%
CYP1A2 inhibition + 0.9053 90.53%
CYP2C8 inhibition + 0.6793 67.93%
CYP inhibitory promiscuity + 0.8683 86.83%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8675 86.75%
Carcinogenicity (trinary) Non-required 0.5225 52.25%
Eye corrosion - 0.9957 99.57%
Eye irritation - 0.7629 76.29%
Skin irritation - 0.6298 62.98%
Skin corrosion - 0.9342 93.42%
Ames mutagenesis + 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4265 42.65%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.6592 65.92%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8163 81.63%
Acute Oral Toxicity (c) III 0.6011 60.11%
Estrogen receptor binding + 0.8585 85.85%
Androgen receptor binding + 0.5659 56.59%
Thyroid receptor binding + 0.5363 53.63%
Glucocorticoid receptor binding + 0.6073 60.73%
Aromatase binding - 0.5592 55.92%
PPAR gamma + 0.6528 65.28%
Honey bee toxicity - 0.8971 89.71%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 1.0000 100.00%

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 97.53% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 92.55% 91.49%
CHEMBL2581 P07339 Cathepsin D 91.91% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.66% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.71% 96.09%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 86.64% 94.42%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.47% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.32% 94.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.98% 89.62%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.46% 93.65%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.44% 85.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.90% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.43% 95.56%
CHEMBL4208 P20618 Proteasome component C5 81.33% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 81.27% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.83% 86.33%

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.
Dianella revoluta

Cross-Links

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PubChem 163022179
LOTUS LTS0191617
wikiData Q105179572