Lepachol acetate

Details

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Internal ID 6c0c6d7e-5985-4650-b50d-0bac912b394f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin K compounds
IUPAC Name 2-methyl-3-(3-methylbut-2-enyl)naphthalene-1,4-dione
SMILES (Canonical) CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)C
SMILES (Isomeric) CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)C
InChI InChI=1S/C16H16O2/c1-10(2)8-9-12-11(3)15(17)13-6-4-5-7-14(13)16(12)18/h4-8H,9H2,1-3H3
InChI Key ABSPRNADVQNDOU-UHFFFAOYSA-N
Popularity 10 references in papers

Physical and Chemical Properties

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Molecular Formula C16H16O2
Molecular Weight 240.30 g/mol
Exact Mass 240.115029749 g/mol
Topological Polar Surface Area (TPSA) 34.10 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.74
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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957-78-8
Vitamin MK 1
Menaquinone 1
Vitamin K2(5)
1,4-Naphthoquinone, 2-methyl-3-(3-methyl-2-butenyl)-
Vitamins (K2(5))
2-methyl-3-(3-methylbut-2-en-1-yl)naphthalene-1,4-dione
2-methyl-3-(3-methylbut-2-enyl)naphthalene-1,4-dione
3-methyl-2-(3-methylbut-2-enyl)naphthalene-1,4-dione
1,4-Naphthalenedione, 2-methyl-3-(3-methyl-2-butenyl)-
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Lepachol acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.9152 91.52%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.7956 79.56%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9499 94.99%
OATP1B3 inhibitior + 0.9458 94.58%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6037 60.37%
P-glycoprotein inhibitior - 0.8835 88.35%
P-glycoprotein substrate - 0.9587 95.87%
CYP3A4 substrate - 0.6170 61.70%
CYP2C9 substrate - 0.7818 78.18%
CYP2D6 substrate - 0.7911 79.11%
CYP3A4 inhibition - 0.8010 80.10%
CYP2C9 inhibition + 0.8530 85.30%
CYP2C19 inhibition + 0.8611 86.11%
CYP2D6 inhibition + 0.5000 50.00%
CYP1A2 inhibition + 0.8930 89.30%
CYP2C8 inhibition - 0.9793 97.93%
CYP inhibitory promiscuity + 0.9139 91.39%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8734 87.34%
Carcinogenicity (trinary) Non-required 0.6206 62.06%
Eye corrosion - 0.9882 98.82%
Eye irritation + 0.8475 84.75%
Skin irritation - 0.6120 61.20%
Skin corrosion - 0.9345 93.45%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5456 54.56%
Micronuclear - 0.7467 74.67%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation + 0.8759 87.59%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.5333 53.33%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.6045 60.45%
Acute Oral Toxicity (c) III 0.5915 59.15%
Estrogen receptor binding + 0.6526 65.26%
Androgen receptor binding - 0.4832 48.32%
Thyroid receptor binding - 0.5964 59.64%
Glucocorticoid receptor binding + 0.7470 74.70%
Aromatase binding - 0.5243 52.43%
PPAR gamma + 0.6118 61.18%
Honey bee toxicity - 0.9133 91.33%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9944 99.44%

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
CHEMBL2581 P07339 Cathepsin D 98.16% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.36% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 92.92% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 91.78% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.91% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 85.70% 90.17%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.35% 96.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.07% 86.33%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 80.90% 85.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.41% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.24% 96.00%

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.
Catalpa ovata
Handroanthus impetiginosus

Cross-Links

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PubChem 276204
NPASS NPC299148
LOTUS LTS0047775
wikiData Q82040339