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4-[(8aS)-7-(4-methoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]-2-methoxyphenol

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 a94fd7e9-b3ce-42b1-9d89-378f31ce3f13
Taxonomy Phenylpropanoids and polyketides > Stilbenes
IUPAC Name 4-[(8aS)-7-(4-methoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]-2-methoxyphenol
SMILES (Canonical) COC1=CC=C(C=C1)C2=C(CN3CCCC3C2)C4=CC(=C(C=C4)O)OC
SMILES (Isomeric) COC1=CC=C(C=C1)C2=C(CN3CCC[C@H]3C2)C4=CC(=C(C=C4)O)OC
InChI InChI=1S/C22H25NO3/c1-25-18-8-5-15(6-9-18)19-13-17-4-3-11-23(17)14-20(19)16-7-10-21(24)22(12-16)26-2/h5-10,12,17,24H,3-4,11,13-14H2,1-2H3/t17-/m0/s1
InChI Key WBQXVTMAGFQBIT-KRWDZBQOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C22H25NO3
Molecular Weight 351.40 g/mol
Exact Mass 351.18344366 g/mol
Topological Polar Surface Area (TPSA) 41.90 Ų
XlogP 3.50
Atomic LogP (AlogP) 4.19
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[(8aS)-7-(4-methoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]-2-methoxyphenol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9934 99.34%
Caco-2 + 0.7373 73.73%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8576 85.76%
OATP2B1 inhibitior - 0.8517 85.17%
OATP1B1 inhibitior + 0.9274 92.74%
OATP1B3 inhibitior + 0.9512 95.12%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior + 0.6500 65.00%
BSEP inhibitior + 0.7950 79.50%
P-glycoprotein inhibitior + 0.8371 83.71%
P-glycoprotein substrate - 0.6136 61.36%
CYP3A4 substrate + 0.5666 56.66%
CYP2C9 substrate + 0.6248 62.48%
CYP2D6 substrate + 0.7623 76.23%
CYP3A4 inhibition - 0.5665 56.65%
CYP2C9 inhibition - 0.7455 74.55%
CYP2C19 inhibition - 0.6225 62.25%
CYP2D6 inhibition + 0.8090 80.90%
CYP1A2 inhibition + 0.6792 67.92%
CYP2C8 inhibition + 0.5788 57.88%
CYP inhibitory promiscuity + 0.7461 74.61%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6293 62.93%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9710 97.10%
Skin irritation - 0.7545 75.45%
Skin corrosion - 0.9373 93.73%
Ames mutagenesis - 0.5028 50.28%
Human Ether-a-go-go-Related Gene inhibition - 0.4359 43.59%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8526 85.26%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7334 73.34%
Acute Oral Toxicity (c) II 0.6088 60.88%
Estrogen receptor binding + 0.8158 81.58%
Androgen receptor binding + 0.8184 81.84%
Thyroid receptor binding + 0.6685 66.85%
Glucocorticoid receptor binding + 0.6426 64.26%
Aromatase binding - 0.5493 54.93%
PPAR gamma + 0.6197 61.97%
Honey bee toxicity - 0.9248 92.48%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.7351 73.51%
Fish aquatic toxicity + 0.8864 88.64%

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
CHEMBL3438 Q05513 Protein kinase C zeta 98.73% 88.48%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.72% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.89% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.80% 99.15%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.45% 91.11%
CHEMBL5203 P33316 dUTP pyrophosphatase 93.45% 99.18%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.16% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.97% 92.94%
CHEMBL2581 P07339 Cathepsin D 92.35% 98.95%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 91.60% 91.03%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 91.59% 91.79%
CHEMBL4208 P20618 Proteasome component C5 91.55% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.14% 94.00%
CHEMBL5747 Q92793 CREB-binding protein 90.84% 95.12%
CHEMBL240 Q12809 HERG 90.71% 89.76%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.13% 93.99%
CHEMBL2243 O00519 Anandamide amidohydrolase 90.03% 97.53%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.49% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.85% 97.09%
CHEMBL1907 P15144 Aminopeptidase N 87.13% 93.31%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.68% 86.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.96% 94.45%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 82.48% 90.95%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 81.43% 92.86%
CHEMBL4355 O14976 Serine/threonine-protein kinase GAK 81.30% 89.32%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 81.19% 91.43%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.92% 97.14%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.47% 95.78%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.11% 99.17%

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.
There are no matching plants.

Cross-Links

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PubChem 162908471
LOTUS LTS0069814
wikiData Q105300972