7H-Dibenzo(de,g)quinolin-7-one, 3-hydroxy-1,2-dimethoxy-

Details

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Internal ID 1ad67698-f108-40d5-b7da-2affb219cb6c
Taxonomy Alkaloids and derivatives > Aporphines
IUPAC Name 14-hydroxy-15,16-dimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
SMILES (Canonical) COC1=C2C3=CC=CC=C3C(=O)C4=NC=CC(=C24)C(=C1OC)O
SMILES (Isomeric) COC1=C2C3=CC=CC=C3C(=O)C4=NC=CC(=C24)C(=C1OC)O
InChI InChI=1S/C18H13NO4/c1-22-17-13-9-5-3-4-6-10(9)15(20)14-12(13)11(7-8-19-14)16(21)18(17)23-2/h3-8,21H,1-2H3
InChI Key DXVWMHWWESIWQN-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C18H13NO4
Molecular Weight 307.30 g/mol
Exact Mass 307.08445790 g/mol
Topological Polar Surface Area (TPSA) 68.60 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.17
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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83375-15-9
DTXSID60232305

2D Structure

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2D Structure of 7H-Dibenzo(de,g)quinolin-7-one, 3-hydroxy-1,2-dimethoxy-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9876 98.76%
Caco-2 - 0.5740 57.40%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.6091 60.91%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.9266 92.66%
OATP1B3 inhibitior + 0.9805 98.05%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.4716 47.16%
P-glycoprotein inhibitior - 0.7170 71.70%
P-glycoprotein substrate - 0.8433 84.33%
CYP3A4 substrate + 0.5830 58.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7359 73.59%
CYP3A4 inhibition + 0.5372 53.72%
CYP2C9 inhibition - 0.9734 97.34%
CYP2C19 inhibition - 0.6464 64.64%
CYP2D6 inhibition - 0.7858 78.58%
CYP1A2 inhibition + 0.7281 72.81%
CYP2C8 inhibition + 0.5410 54.10%
CYP inhibitory promiscuity - 0.5245 52.45%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6756 67.56%
Eye corrosion - 0.9918 99.18%
Eye irritation + 0.7610 76.10%
Skin irritation - 0.7755 77.55%
Skin corrosion - 0.9804 98.04%
Ames mutagenesis + 0.7536 75.36%
Human Ether-a-go-go-Related Gene inhibition - 0.8333 83.33%
Micronuclear + 0.7859 78.59%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.9414 94.14%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.7406 74.06%
Acute Oral Toxicity (c) III 0.5214 52.14%
Estrogen receptor binding + 0.8880 88.80%
Androgen receptor binding - 0.4861 48.61%
Thyroid receptor binding + 0.6573 65.73%
Glucocorticoid receptor binding + 0.9171 91.71%
Aromatase binding + 0.8609 86.09%
PPAR gamma + 0.7180 71.80%
Honey bee toxicity - 0.8306 83.06%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity - 0.6228 62.28%

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
CHEMBL1951 P21397 Monoamine oxidase A 96.36% 91.49%
CHEMBL2581 P07339 Cathepsin D 96.16% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.90% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.62% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.47% 99.23%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 94.10% 96.67%
CHEMBL2535 P11166 Glucose transporter 92.76% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.64% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.80% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.58% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.45% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.50% 99.15%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.28% 85.14%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 86.33% 96.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.55% 96.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.39% 96.00%
CHEMBL301 P24941 Cyclin-dependent kinase 2 83.87% 91.23%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 83.81% 94.03%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.26% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.98% 95.50%

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.
Cleistopholis patens
Guatteria blepharophylla
Uvaria mocoli

Cross-Links

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PubChem 158503
LOTUS LTS0008711
wikiData Q83113321