1,14,14-Trimethyl-3,13-diazapentacyclo[13.2.2.02,10.04,9.012,17]nonadeca-2,4,6,8-tetraen-10-ol

Details

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Internal ID 18f99cfd-5613-451a-9efc-fc5ecde21ecf
Taxonomy Organoheterocyclic compounds > Quinolidines
IUPAC Name 1,14,14-trimethyl-3,13-diazapentacyclo[13.2.2.02,10.04,9.012,17]nonadeca-2,4,6,8-tetraen-10-ol
SMILES (Canonical) CC1(C2CCC3(C(C2)C(N1)CC4(C3=NC5=CC=CC=C54)O)C)C
SMILES (Isomeric) CC1(C2CCC3(C(C2)C(N1)CC4(C3=NC5=CC=CC=C54)O)C)C
InChI InChI=1S/C20H26N2O/c1-18(2)12-8-9-19(3)14(10-12)16(22-18)11-20(23)13-6-4-5-7-15(13)21-17(19)20/h4-7,12,14,16,22-23H,8-11H2,1-3H3
InChI Key DAAMNIMKDZASHK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H26N2O
Molecular Weight 310.40 g/mol
Exact Mass 310.204513457 g/mol
Topological Polar Surface Area (TPSA) 44.60 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.54
H-Bond Acceptor 3
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 1,14,14-Trimethyl-3,13-diazapentacyclo[13.2.2.02,10.04,9.012,17]nonadeca-2,4,6,8-tetraen-10-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9848 98.48%
Caco-2 + 0.5264 52.64%
Blood Brain Barrier + 0.7629 76.29%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6113 61.13%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9350 93.50%
OATP1B3 inhibitior + 0.9353 93.53%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.5969 59.69%
P-glycoprotein inhibitior - 0.8431 84.31%
P-glycoprotein substrate - 0.5985 59.85%
CYP3A4 substrate + 0.6516 65.16%
CYP2C9 substrate - 0.8075 80.75%
CYP2D6 substrate + 0.3655 36.55%
CYP3A4 inhibition - 0.8706 87.06%
CYP2C9 inhibition - 0.8048 80.48%
CYP2C19 inhibition - 0.6870 68.70%
CYP2D6 inhibition - 0.7124 71.24%
CYP1A2 inhibition - 0.7950 79.50%
CYP2C8 inhibition + 0.5445 54.45%
CYP inhibitory promiscuity - 0.7039 70.39%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6007 60.07%
Eye corrosion - 0.9821 98.21%
Eye irritation - 0.9905 99.05%
Skin irritation - 0.7499 74.99%
Skin corrosion - 0.8599 85.99%
Ames mutagenesis + 0.5030 50.30%
Human Ether-a-go-go-Related Gene inhibition + 0.6811 68.11%
Micronuclear - 0.5800 58.00%
Hepatotoxicity + 0.5054 50.54%
skin sensitisation - 0.7727 77.27%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6976 69.76%
Acute Oral Toxicity (c) III 0.6090 60.90%
Estrogen receptor binding + 0.8086 80.86%
Androgen receptor binding + 0.5738 57.38%
Thyroid receptor binding + 0.6748 67.48%
Glucocorticoid receptor binding + 0.5885 58.85%
Aromatase binding + 0.6822 68.22%
PPAR gamma + 0.6505 65.05%
Honey bee toxicity - 0.8953 89.53%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.7279 72.79%

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 96.38% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.49% 82.69%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 94.75% 94.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.12% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.37% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 87.30% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.59% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.83% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.30% 91.11%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.33% 94.23%
CHEMBL4208 P20618 Proteasome component C5 81.60% 90.00%
CHEMBL5805 Q9NR97 Toll-like receptor 8 80.93% 96.25%

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 chilensis
Aristotelia serrata

Cross-Links

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PubChem 73098733
LOTUS LTS0156137
wikiData Q104395003