2-[3-[(1R,5R)-5-[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]-3-methyl-6-propan-2-ylidenecyclohex-3-en-1-yl]-4-methoxyphenyl]-N,N-dimethylethanamine

Details

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Internal ID 50dd083d-c102-46be-b0cc-947dc3164d53
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
IUPAC Name 2-[3-[(1R,5R)-5-[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]-3-methyl-6-propan-2-ylidenecyclohex-3-en-1-yl]-4-methoxyphenyl]-N,N-dimethylethanamine
SMILES (Canonical) CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC
SMILES (Isomeric) CC1=C[C@H](C(=C(C)C)[C@@H](C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC
InChI InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3/t28-,29-/m0/s1
InChI Key LLYGNRFRSDDNEH-VMPREFPWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H46N2O2
Molecular Weight 490.70 g/mol
Exact Mass 490.35592871 g/mol
Topological Polar Surface Area (TPSA) 24.90 Ų
XlogP 6.30
Atomic LogP (AlogP) 6.47
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[3-[(1R,5R)-5-[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]-3-methyl-6-propan-2-ylidenecyclohex-3-en-1-yl]-4-methoxyphenyl]-N,N-dimethylethanamine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9906 99.06%
Caco-2 + 0.6111 61.11%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.8599 85.99%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8839 88.39%
OATP1B3 inhibitior + 0.9381 93.81%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9921 99.21%
P-glycoprotein inhibitior + 0.9582 95.82%
P-glycoprotein substrate + 0.6550 65.50%
CYP3A4 substrate + 0.7107 71.07%
CYP2C9 substrate + 0.6172 61.72%
CYP2D6 substrate + 0.7093 70.93%
CYP3A4 inhibition - 0.6739 67.39%
CYP2C9 inhibition - 0.8401 84.01%
CYP2C19 inhibition - 0.7977 79.77%
CYP2D6 inhibition + 0.5000 50.00%
CYP1A2 inhibition + 0.5258 52.58%
CYP2C8 inhibition + 0.5208 52.08%
CYP inhibitory promiscuity - 0.5174 51.74%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7271 72.71%
Carcinogenicity (trinary) Non-required 0.5261 52.61%
Eye corrosion - 0.9818 98.18%
Eye irritation - 0.9562 95.62%
Skin irritation - 0.7378 73.78%
Skin corrosion - 0.8091 80.91%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9300 93.00%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.5425 54.25%
skin sensitisation - 0.7940 79.40%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.9239 92.39%
Acute Oral Toxicity (c) III 0.5934 59.34%
Estrogen receptor binding + 0.7700 77.00%
Androgen receptor binding + 0.7851 78.51%
Thyroid receptor binding + 0.6918 69.18%
Glucocorticoid receptor binding + 0.8275 82.75%
Aromatase binding + 0.6120 61.20%
PPAR gamma + 0.6534 65.34%
Honey bee toxicity - 0.7624 76.24%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9749 97.49%

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 99.48% 96.09%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 95.65% 92.68%
CHEMBL2581 P07339 Cathepsin D 95.12% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.19% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.69% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.09% 94.00%
CHEMBL240 Q12809 HERG 89.88% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.27% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.63% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.30% 95.89%
CHEMBL2535 P11166 Glucose transporter 84.94% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.25% 92.62%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.64% 90.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.01% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.82% 97.36%
CHEMBL4208 P20618 Proteasome component C5 81.25% 90.00%
CHEMBL1255126 O15151 Protein Mdm4 81.23% 90.20%

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.
Zanthoxylum culantrillo

Cross-Links

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PubChem 162939082
LOTUS LTS0269540
wikiData Q105153789