2-Methoxy-7-methylanthracene-9,10-dione

Details

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Internal ID 42fb0a41-e78f-4daa-9b32-c59a9cdf355b
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name 2-methoxy-7-methylanthracene-9,10-dione
SMILES (Canonical) CC1=CC2=C(C=C1)C(=O)C3=C(C2=O)C=C(C=C3)OC
SMILES (Isomeric) CC1=CC2=C(C=C1)C(=O)C3=C(C2=O)C=C(C=C3)OC
InChI InChI=1S/C16H12O3/c1-9-3-5-11-13(7-9)16(18)14-8-10(19-2)4-6-12(14)15(11)17/h3-8H,1-2H3
InChI Key IQJQDYDCFVWCRD-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C16H12O3
Molecular Weight 252.26 g/mol
Exact Mass 252.078644241 g/mol
Topological Polar Surface Area (TPSA) 43.40 Ų
XlogP 3.20
Atomic LogP (AlogP) 2.78
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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SCHEMBL22604000

2D Structure

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2D Structure of 2-Methoxy-7-methylanthracene-9,10-dione

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 + 0.9178 91.78%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability + 0.8857 88.57%
Subcellular localzation Mitochondria 0.8598 85.98%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9605 96.05%
OATP1B3 inhibitior + 0.9825 98.25%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.6874 68.74%
P-glycoprotein inhibitior - 0.6021 60.21%
P-glycoprotein substrate - 0.9748 97.48%
CYP3A4 substrate - 0.5983 59.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6811 68.11%
CYP3A4 inhibition - 0.8043 80.43%
CYP2C9 inhibition + 0.6006 60.06%
CYP2C19 inhibition - 0.6536 65.36%
CYP2D6 inhibition - 0.8949 89.49%
CYP1A2 inhibition + 0.9861 98.61%
CYP2C8 inhibition - 0.9611 96.11%
CYP inhibitory promiscuity - 0.5208 52.08%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7839 78.39%
Carcinogenicity (trinary) Non-required 0.4880 48.80%
Eye corrosion - 0.9421 94.21%
Eye irritation + 0.9777 97.77%
Skin irritation - 0.7127 71.27%
Skin corrosion - 0.9871 98.71%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5382 53.82%
Micronuclear + 0.5949 59.49%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8863 88.63%
Respiratory toxicity - 0.7111 71.11%
Reproductive toxicity - 0.5444 54.44%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity + 0.6940 69.40%
Acute Oral Toxicity (c) III 0.5765 57.65%
Estrogen receptor binding + 0.8720 87.20%
Androgen receptor binding + 0.8674 86.74%
Thyroid receptor binding + 0.5710 57.10%
Glucocorticoid receptor binding + 0.7789 77.89%
Aromatase binding + 0.6495 64.95%
PPAR gamma - 0.5050 50.50%
Honey bee toxicity - 0.8754 87.54%
Biodegradation - 1.0000 100.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9751 97.51%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.32% 95.56%
CHEMBL2581 P07339 Cathepsin D 95.69% 98.95%
CHEMBL2039 P27338 Monoamine oxidase B 94.95% 92.51%
CHEMBL1907 P15144 Aminopeptidase N 94.76% 93.31%
CHEMBL1951 P21397 Monoamine oxidase A 88.42% 91.49%
CHEMBL4581 P52732 Kinesin-like protein 1 88.05% 93.18%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.10% 96.00%
CHEMBL4208 P20618 Proteasome component C5 86.78% 90.00%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 85.83% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.63% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.31% 94.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 85.12% 96.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.78% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 81.51% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.01% 99.15%

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.
Ajania achilleoides
Artemisia lucentica
Artemisia reptans
Sinningia aggregata
Tanacetum albipannosum

Cross-Links

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PubChem 12963549
LOTUS LTS0068105
wikiData Q104986555