N,N-dimethyl-2-[4-[(5-methyl-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadec-12-en-12-yl)methoxy]phenyl]ethanamine

Details

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Internal ID 6c62e8de-025b-4bcf-8222-2dc7a504070e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids
IUPAC Name N,N-dimethyl-2-[4-[(5-methyl-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadec-12-en-12-yl)methoxy]phenyl]ethanamine
SMILES (Canonical) CC12CCCC34C1C5CC67C3CC(CC6C4N5C2)C(=C7)COC8=CC=C(C=C8)CCN(C)C
SMILES (Isomeric) CC12CCCC34C1C5CC67C3CC(CC6C4N5C2)C(=C7)COC8=CC=C(C=C8)CCN(C)C
InChI InChI=1S/C30H40N2O/c1-28-10-4-11-30-25-14-20-13-23-27(30)32(18-28)24(26(28)30)16-29(23,25)15-21(20)17-33-22-7-5-19(6-8-22)9-12-31(2)3/h5-8,15,20,23-27H,4,9-14,16-18H2,1-3H3
InChI Key GWMRACWLCOWLPK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H40N2O
Molecular Weight 444.70 g/mol
Exact Mass 444.314063904 g/mol
Topological Polar Surface Area (TPSA) 15.70 Ų
XlogP 5.20
Atomic LogP (AlogP) 5.01
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N,N-dimethyl-2-[4-[(5-methyl-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadec-12-en-12-yl)methoxy]phenyl]ethanamine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9758 97.58%
Caco-2 - 0.6723 67.23%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.6978 69.78%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8320 83.20%
OATP1B3 inhibitior + 0.9431 94.31%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.7000 70.00%
BSEP inhibitior + 0.9808 98.08%
P-glycoprotein inhibitior + 0.8163 81.63%
P-glycoprotein substrate + 0.6526 65.26%
CYP3A4 substrate + 0.7557 75.57%
CYP2C9 substrate - 0.7687 76.87%
CYP2D6 substrate + 0.6533 65.33%
CYP3A4 inhibition - 0.6590 65.90%
CYP2C9 inhibition - 0.8733 87.33%
CYP2C19 inhibition - 0.8846 88.46%
CYP2D6 inhibition + 0.7263 72.63%
CYP1A2 inhibition - 0.7354 73.54%
CYP2C8 inhibition + 0.7560 75.60%
CYP inhibitory promiscuity - 0.7096 70.96%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6275 62.75%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9685 96.85%
Skin irritation - 0.7524 75.24%
Skin corrosion - 0.8556 85.56%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9048 90.48%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.6018 60.18%
skin sensitisation - 0.7973 79.73%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.9489 94.89%
Acute Oral Toxicity (c) III 0.6578 65.78%
Estrogen receptor binding + 0.8164 81.64%
Androgen receptor binding + 0.7814 78.14%
Thyroid receptor binding + 0.6046 60.46%
Glucocorticoid receptor binding + 0.7101 71.01%
Aromatase binding + 0.6496 64.96%
PPAR gamma + 0.6801 68.01%
Honey bee toxicity - 0.6910 69.10%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9246 92.46%

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 99.19% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.72% 97.09%
CHEMBL240 Q12809 HERG 97.48% 89.76%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.19% 97.25%
CHEMBL228 P31645 Serotonin transporter 95.50% 95.51%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.86% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.56% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.45% 86.33%
CHEMBL2581 P07339 Cathepsin D 91.43% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 91.32% 95.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.05% 94.00%
CHEMBL236 P41143 Delta opioid receptor 90.23% 99.35%
CHEMBL4208 P20618 Proteasome component C5 88.77% 90.00%
CHEMBL233 P35372 Mu opioid receptor 88.15% 97.93%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.81% 90.08%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 86.50% 90.71%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 85.30% 92.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.20% 93.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.01% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.97% 97.14%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.45% 95.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.20% 94.45%
CHEMBL4330 Q9NS75 Cysteinyl leukotriene receptor 2 83.81% 98.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.12% 91.11%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.49% 95.83%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 82.11% 95.34%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.99% 99.17%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 81.63% 92.68%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.14% 95.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.13% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 80.87% 97.79%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.05% 96.37%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.05% 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.
Aconitum seravschanicum

Cross-Links

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PubChem 13892203
LOTUS LTS0050210
wikiData Q105022537