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(1R,12R,15S,17S)-1,14,14-trimethyl-3,13-diazapentacyclo[13.2.2.02,10.04,9.012,17]nonadeca-2(10),4,6,8-tetraen-19-one

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 6227a2be-7729-4eea-a484-c74e9fb30b8a
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines
IUPAC Name (1R,12R,15S,17S)-1,14,14-trimethyl-3,13-diazapentacyclo[13.2.2.02,10.04,9.012,17]nonadeca-2(10),4,6,8-tetraen-19-one
SMILES (Canonical) CC1(C2CC3C(N1)CC4=C(C3(CC2=O)C)NC5=CC=CC=C45)C
SMILES (Isomeric) C[C@@]12CC(=O)[C@H]3C[C@@H]1[C@@H](CC4=C2NC5=CC=CC=C45)NC3(C)C
InChI InChI=1S/C20H24N2O/c1-19(2)14-9-13-16(22-19)8-12-11-6-4-5-7-15(11)21-18(12)20(13,3)10-17(14)23/h4-7,13-14,16,21-22H,8-10H2,1-3H3/t13-,14-,16-,20-/m1/s1
InChI Key BGFZRKXPCFAWIX-NOAAKOMESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H24N2O
Molecular Weight 308.40 g/mol
Exact Mass 308.188863393 g/mol
Topological Polar Surface Area (TPSA) 44.90 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.33
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,12R,15S,17S)-1,14,14-trimethyl-3,13-diazapentacyclo[13.2.2.02,10.04,9.012,17]nonadeca-2(10),4,6,8-tetraen-19-one

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 - 0.5353 53.53%
Blood Brain Barrier + 0.7879 78.79%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6305 63.05%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8803 88.03%
OATP1B3 inhibitior + 0.9418 94.18%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8244 82.44%
P-glycoprotein inhibitior - 0.8073 80.73%
P-glycoprotein substrate - 0.6437 64.37%
CYP3A4 substrate + 0.6619 66.19%
CYP2C9 substrate - 0.7746 77.46%
CYP2D6 substrate + 0.3726 37.26%
CYP3A4 inhibition - 0.6512 65.12%
CYP2C9 inhibition - 0.8655 86.55%
CYP2C19 inhibition - 0.6820 68.20%
CYP2D6 inhibition - 0.7279 72.79%
CYP1A2 inhibition - 0.8458 84.58%
CYP2C8 inhibition - 0.6935 69.35%
CYP inhibitory promiscuity - 0.6669 66.69%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5774 57.74%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9910 99.10%
Skin irritation - 0.7757 77.57%
Skin corrosion - 0.8690 86.90%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7916 79.16%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.5176 51.76%
skin sensitisation - 0.8129 81.29%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.5680 56.80%
Acute Oral Toxicity (c) III 0.5927 59.27%
Estrogen receptor binding + 0.6584 65.84%
Androgen receptor binding + 0.6008 60.08%
Thyroid receptor binding + 0.5144 51.44%
Glucocorticoid receptor binding + 0.6661 66.61%
Aromatase binding + 0.6523 65.23%
PPAR gamma + 0.5851 58.51%
Honey bee toxicity - 0.7307 73.07%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.8719 87.19%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.87% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.42% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.93% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.04% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.90% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 89.03% 98.59%
CHEMBL1951 P21397 Monoamine oxidase A 88.96% 91.49%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.68% 96.77%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.55% 88.56%
CHEMBL2581 P07339 Cathepsin D 88.18% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.44% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.43% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.98% 85.14%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.51% 94.62%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.36% 97.25%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.61% 96.39%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.36% 94.23%
CHEMBL3045 P05771 Protein kinase C beta 82.90% 97.63%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 82.45% 80.96%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.59% 100.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.45% 96.00%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 80.37% 85.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.03% 92.67%

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.
Aristotelia australasica

Cross-Links

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PubChem 21604798
LOTUS LTS0115901
wikiData Q104935510