N-Acetylnornuciferine

Details

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Internal ID 56ca7883-b330-4592-9e3f-b5fe574bb71b
Taxonomy Alkaloids and derivatives > Aporphines
IUPAC Name 1-[(6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl]ethanone
SMILES (Canonical) CC(=O)N1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)OC
SMILES (Isomeric) CC(=O)N1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=CC=C43)OC)OC
InChI InChI=1S/C20H21NO3/c1-12(22)21-9-8-14-11-17(23-2)20(24-3)19-15-7-5-4-6-13(15)10-16(21)18(14)19/h4-7,11,16H,8-10H2,1-3H3/t16-/m1/s1
InChI Key DSYUERSKJXONOW-MRXNPFEDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H21NO3
Molecular Weight 323.40 g/mol
Exact Mass 323.15214353 g/mol
Topological Polar Surface Area (TPSA) 38.80 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.37
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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CHEMBL4850108
AKOS040735453

2D Structure

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2D Structure of N-Acetylnornuciferine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9698 96.98%
Caco-2 + 0.9290 92.90%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7331 73.31%
OATP2B1 inhibitior - 0.8600 86.00%
OATP1B1 inhibitior + 0.9473 94.73%
OATP1B3 inhibitior + 0.9541 95.41%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior + 0.5614 56.14%
BSEP inhibitior + 0.9144 91.44%
P-glycoprotein inhibitior - 0.6040 60.40%
P-glycoprotein substrate - 0.6312 63.12%
CYP3A4 substrate + 0.6550 65.50%
CYP2C9 substrate + 0.5886 58.86%
CYP2D6 substrate - 0.7317 73.17%
CYP3A4 inhibition - 0.8028 80.28%
CYP2C9 inhibition - 0.8668 86.68%
CYP2C19 inhibition - 0.7449 74.49%
CYP2D6 inhibition - 0.8551 85.51%
CYP1A2 inhibition + 0.7446 74.46%
CYP2C8 inhibition - 0.6699 66.99%
CYP inhibitory promiscuity - 0.7227 72.27%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6858 68.58%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9935 99.35%
Skin irritation - 0.7923 79.23%
Skin corrosion - 0.9517 95.17%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8108 81.08%
Micronuclear - 0.5600 56.00%
Hepatotoxicity - 0.7947 79.47%
skin sensitisation - 0.9148 91.48%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6972 69.72%
Acute Oral Toxicity (c) III 0.5964 59.64%
Estrogen receptor binding + 0.5910 59.10%
Androgen receptor binding + 0.7088 70.88%
Thyroid receptor binding + 0.5174 51.74%
Glucocorticoid receptor binding + 0.8084 80.84%
Aromatase binding - 0.6356 63.56%
PPAR gamma - 0.6098 60.98%
Honey bee toxicity - 0.8974 89.74%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5064 50.64%
Fish aquatic toxicity + 0.8680 86.80%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.07% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.44% 98.95%
CHEMBL217 P14416 Dopamine D2 receptor 95.41% 95.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.08% 91.11%
CHEMBL2056 P21728 Dopamine D1 receptor 93.88% 91.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.02% 95.56%
CHEMBL2535 P11166 Glucose transporter 92.92% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.76% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.71% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.36% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.23% 97.21%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.15% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.70% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.74% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.47% 97.14%
CHEMBL5028 O14672 ADAM10 83.49% 97.50%
CHEMBL4208 P20618 Proteasome component C5 81.99% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.57% 85.14%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.57% 96.39%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.45% 93.03%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.34% 82.69%

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.
Magnolia compressa
Tinospora crispa
Zanthoxylum beecheyanum

Cross-Links

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PubChem 101630664
LOTUS LTS0111724
wikiData Q104988125