1-Methoxy-9,10-anthracenedione

Details

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Internal ID 416df3a2-82a5-4f5d-8ada-1494b76955ab
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name 1-methoxyanthracene-9,10-dione
SMILES (Canonical) COC1=CC=CC2=C1C(=O)C3=CC=CC=C3C2=O
SMILES (Isomeric) COC1=CC=CC2=C1C(=O)C3=CC=CC=C3C2=O
InChI InChI=1S/C15H10O3/c1-18-12-8-4-7-11-13(12)15(17)10-6-3-2-5-9(10)14(11)16/h2-8H,1H3
InChI Key CQGDBBBZCJYDRY-UHFFFAOYSA-N
Popularity 31 references in papers

Physical and Chemical Properties

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Molecular Formula C15H10O3
Molecular Weight 238.24 g/mol
Exact Mass 238.062994177 g/mol
Topological Polar Surface Area (TPSA) 43.40 Ų
XlogP 3.30
Atomic LogP (AlogP) 2.47
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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1-methoxyanthracene-9,10-dione
82-39-3
9,10-Anthracenedione, 1-methoxy-
1-Methoxy-9,10-anthracenedione
1-METHOXY-9,10-ANTHRAQUINONE
Anthraquinone, 1-methoxy-
CCRIS 5615
EINECS 201-418-8
NSC 400205
BRN 1880353
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 1-Methoxy-9,10-anthracenedione

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 + 0.6899 68.99%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability + 0.9000 90.00%
Subcellular localzation Mitochondria 0.8436 84.36%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9700 97.00%
OATP1B3 inhibitior + 0.9939 99.39%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.5436 54.36%
P-glycoprotein inhibitior - 0.7005 70.05%
P-glycoprotein substrate - 0.9238 92.38%
CYP3A4 substrate - 0.5683 56.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6800 68.00%
CYP3A4 inhibition - 0.8917 89.17%
CYP2C9 inhibition + 0.6364 63.64%
CYP2C19 inhibition - 0.5471 54.71%
CYP2D6 inhibition - 0.9132 91.32%
CYP1A2 inhibition + 0.9898 98.98%
CYP2C8 inhibition - 0.9376 93.76%
CYP inhibitory promiscuity - 0.5327 53.27%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7629 76.29%
Carcinogenicity (trinary) Warning 0.4996 49.96%
Eye corrosion - 0.9176 91.76%
Eye irritation + 0.9132 91.32%
Skin irritation - 0.5707 57.07%
Skin corrosion - 0.9703 97.03%
Ames mutagenesis + 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6114 61.14%
Micronuclear + 0.5749 57.49%
Hepatotoxicity + 0.6750 67.50%
skin sensitisation - 0.9193 91.93%
Respiratory toxicity - 0.7444 74.44%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity + 0.8887 88.87%
Acute Oral Toxicity (c) III 0.5077 50.77%
Estrogen receptor binding + 0.9147 91.47%
Androgen receptor binding + 0.6180 61.80%
Thyroid receptor binding - 0.5348 53.48%
Glucocorticoid receptor binding + 0.6116 61.16%
Aromatase binding + 0.7333 73.33%
PPAR gamma - 0.5747 57.47%
Honey bee toxicity - 0.7296 72.96%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9643 96.43%

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 97.20% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.61% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.28% 82.69%
CHEMBL2535 P11166 Glucose transporter 91.16% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.38% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.30% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.10% 96.09%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 88.01% 96.67%
CHEMBL1907 P15144 Aminopeptidase N 87.28% 93.31%
CHEMBL1255126 O15151 Protein Mdm4 87.14% 90.20%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 85.62% 94.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.34% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.35% 97.14%

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.
Handroanthus impetiginosus

Cross-Links

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PubChem 6707
NPASS NPC130983
LOTUS LTS0004814
wikiData Q27257251