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(1R,12R,15R,17S)-1,14,14-trimethyl-3,13-diazapentacyclo[13.2.2.02,10.04,9.012,17]nonadeca-2(10),4,6,8-tetraen-16-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 998de637-f811-48e6-96da-2f71b4dbba68
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines
IUPAC Name (1R,12R,15R,17S)-1,14,14-trimethyl-3,13-diazapentacyclo[13.2.2.02,10.04,9.012,17]nonadeca-2(10),4,6,8-tetraen-16-one
SMILES (Canonical) CC1(C2CCC3(C(C2=O)C(N1)CC4=C3NC5=CC=CC=C45)C)C
SMILES (Isomeric) C[C@@]12CC[C@H]3C(=O)[C@@H]1[C@@H](CC4=C2NC5=CC=CC=C45)NC3(C)C
InChI InChI=1S/C20H24N2O/c1-19(2)13-8-9-20(3)16(17(13)23)15(22-19)10-12-11-6-4-5-7-14(11)21-18(12)20/h4-7,13,15-16,21-22H,8-10H2,1-3H3/t13-,15+,16-,20+/m0/s1
InChI Key HBANJVNTZZZBNW-NCLAMWEWSA-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 3.00
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,15R,17S)-1,14,14-trimethyl-3,13-diazapentacyclo[13.2.2.02,10.04,9.012,17]nonadeca-2(10),4,6,8-tetraen-16-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9974 99.74%
Caco-2 + 0.5566 55.66%
Blood Brain Barrier + 0.8629 86.29%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6193 61.93%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8818 88.18%
OATP1B3 inhibitior + 0.9416 94.16%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.8115 81.15%
P-glycoprotein inhibitior - 0.7832 78.32%
P-glycoprotein substrate - 0.7052 70.52%
CYP3A4 substrate + 0.6634 66.34%
CYP2C9 substrate - 0.7746 77.46%
CYP2D6 substrate + 0.3726 37.26%
CYP3A4 inhibition - 0.5575 55.75%
CYP2C9 inhibition - 0.7889 78.89%
CYP2C19 inhibition - 0.6225 62.25%
CYP2D6 inhibition - 0.7017 70.17%
CYP1A2 inhibition - 0.6057 60.57%
CYP2C8 inhibition - 0.6112 61.12%
CYP inhibitory promiscuity + 0.5405 54.05%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5798 57.98%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9934 99.34%
Skin irritation - 0.7585 75.85%
Skin corrosion - 0.8666 86.66%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7764 77.64%
Micronuclear - 0.6100 61.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.7931 79.31%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.5219 52.19%
Acute Oral Toxicity (c) III 0.5600 56.00%
Estrogen receptor binding + 0.7838 78.38%
Androgen receptor binding + 0.5721 57.21%
Thyroid receptor binding + 0.6261 62.61%
Glucocorticoid receptor binding + 0.7150 71.50%
Aromatase binding + 0.6600 66.00%
PPAR gamma + 0.6781 67.81%
Honey bee toxicity - 0.8630 86.30%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.7877 78.77%

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 97.12% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.30% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.02% 95.56%
CHEMBL2581 P07339 Cathepsin D 95.19% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.10% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.30% 93.99%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 90.48% 94.23%
CHEMBL3524 P56524 Histone deacetylase 4 90.39% 92.97%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.24% 94.62%
CHEMBL1937 Q92769 Histone deacetylase 2 89.48% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.44% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.79% 99.23%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.55% 88.56%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 87.84% 92.67%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.60% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.80% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 84.54% 91.49%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 84.11% 90.71%
CHEMBL2535 P11166 Glucose transporter 83.37% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.91% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.15% 97.25%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.64% 94.80%
CHEMBL1902 P62942 FK506-binding protein 1A 81.25% 97.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.19% 100.00%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 80.61% 85.49%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 80.07% 85.94%

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 serrata
Justicia procumbens

Cross-Links

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PubChem 21578492
NPASS NPC50922
LOTUS LTS0065484
wikiData Q105025168