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4-[(8aR)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]phenol

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 77669de2-865a-4424-bb5d-cbad9d6f0f50
Taxonomy Phenylpropanoids and polyketides > Stilbenes
IUPAC Name 4-[(8aR)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]phenol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H25NO3/c1-25-21-10-7-16(12-22(21)26-2)19-13-17-4-3-11-23(17)14-20(19)15-5-8-18(24)9-6-15/h5-10,12,17,24H,3-4,11,13-14H2,1-2H3/t17-/m1/s1
InChI Key JOMCLUGDXHCAGV-QGZVFWFLSA-N
Popularity 3 references 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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BDBM50187680

2D Structure

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2D Structure of 4-[(8aR)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]phenol

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 + 0.7688 76.88%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8576 85.76%
OATP2B1 inhibitior - 0.8506 85.06%
OATP1B1 inhibitior + 0.9039 90.39%
OATP1B3 inhibitior + 0.9512 95.12%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior + 0.6500 65.00%
BSEP inhibitior + 0.8628 86.28%
P-glycoprotein inhibitior + 0.8428 84.28%
P-glycoprotein substrate + 0.6426 64.26%
CYP3A4 substrate + 0.5734 57.34%
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 + 0.7387 73.87%
CYP inhibitory promiscuity + 0.7461 74.61%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6293 62.93%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9758 97.58%
Skin irritation - 0.7545 75.45%
Skin corrosion - 0.9373 93.73%
Ames mutagenesis + 0.5172 51.72%
Human Ether-a-go-go-Related Gene inhibition - 0.3655 36.55%
Micronuclear + 0.5600 56.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8526 85.26%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6527 65.27%
Acute Oral Toxicity (c) II 0.6088 60.88%
Estrogen receptor binding + 0.8070 80.70%
Androgen receptor binding + 0.8337 83.37%
Thyroid receptor binding + 0.6991 69.91%
Glucocorticoid receptor binding + 0.5683 56.83%
Aromatase binding - 0.6347 63.47%
PPAR gamma + 0.5513 55.13%
Honey bee toxicity - 0.8979 89.79%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6651 66.51%
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 98.45% 88.48%
CHEMBL241 Q14432 Phosphodiesterase 3A 96.40% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.79% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.14% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.10% 95.89%
CHEMBL5747 Q92793 CREB-binding protein 93.46% 95.12%
CHEMBL5203 P33316 dUTP pyrophosphatase 93.30% 99.18%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 92.03% 95.78%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 92.03% 91.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.98% 86.33%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.04% 89.62%
CHEMBL4355 O14976 Serine/threonine-protein kinase GAK 87.57% 89.32%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.91% 94.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 86.27% 97.53%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.77% 97.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.54% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.90% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.51% 94.45%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 84.39% 91.43%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 82.55% 90.95%
CHEMBL4208 P20618 Proteasome component C5 82.41% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.96% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.54% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.30% 96.21%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.73% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.63% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.26% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.09% 90.71%

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.
Vincetoxicum tanakae

Cross-Links

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PubChem 11783104
NPASS NPC193528
ChEMBL CHEMBL483227