PlantaeDB Logo
Login Sign-up

O,O-Dimethylphyllostemine

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

Top
Internal ID 80925e49-a8f0-46e4-a720-8683a5146a99
Taxonomy Phenylpropanoids and polyketides > Stilbenes
IUPAC Name (8aR)-7-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizine
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H27NO3/c1-25-19-9-6-16(7-10-19)21-15-24-12-4-5-18(24)14-20(21)17-8-11-22(26-2)23(13-17)27-3/h6-11,13,18H,4-5,12,14-15H2,1-3H3/t18-/m1/s1
InChI Key WOAHFBLGXWXVSL-GOSISDBHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C23H27NO3
Molecular Weight 365.50 g/mol
Exact Mass 365.19909372 g/mol
Topological Polar Surface Area (TPSA) 30.90 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.49
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

Top
(-)-13aalpha-Secoantofine
DTXSID70348406
(-)-(R)-13aalpha-Secoantofine
126262-27-9
(R)-6-(4-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizine
7-(3,4-Dimethoxy-phenyl)-6-(4-methoxy-phenyl)-1,2,3,5,8,8a-hexahydro-indolizine
indolizine, 7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydro-6-(4-methoxyphenyl)-, (8aR)-
RefChem:167055
DTXCID60299478
InChI=1/C23H27NO3/c1-25-19-9-6-16(7-10-19)21-15-24-12-4-5-18(24)14-20(21)17-8-11-22(26-2)23(13-17)27-3/h6-11,13,18H,4-5,12,14-15H2,1-3H3/t18-/m1/s
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of O,O-Dimethylphyllostemine

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9946 99.46%
Caco-2 + 0.8530 85.30%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.8431 84.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9289 92.89%
OATP1B3 inhibitior + 0.9487 94.87%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior + 0.9230 92.30%
P-glycoprotein inhibitior + 0.9239 92.39%
P-glycoprotein substrate + 0.5468 54.68%
CYP3A4 substrate + 0.5737 57.37%
CYP2C9 substrate + 0.6334 63.34%
CYP2D6 substrate + 0.8038 80.38%
CYP3A4 inhibition + 0.5438 54.38%
CYP2C9 inhibition - 0.6829 68.29%
CYP2C19 inhibition - 0.6192 61.92%
CYP2D6 inhibition + 0.7735 77.35%
CYP1A2 inhibition + 0.5863 58.63%
CYP2C8 inhibition + 0.5182 51.82%
CYP inhibitory promiscuity + 0.7962 79.62%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6006 60.06%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9875 98.75%
Skin irritation - 0.7739 77.39%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis + 0.5218 52.18%
Human Ether-a-go-go-Related Gene inhibition + 0.8902 89.02%
Micronuclear + 0.5100 51.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8623 86.23%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6794 67.94%
Acute Oral Toxicity (c) II 0.6956 69.56%
Estrogen receptor binding + 0.7813 78.13%
Androgen receptor binding + 0.7828 78.28%
Thyroid receptor binding + 0.6856 68.56%
Glucocorticoid receptor binding + 0.6215 62.15%
Aromatase binding - 0.6382 63.82%
PPAR gamma - 0.6049 60.49%
Honey bee toxicity - 0.9094 90.94%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.8100 81.00%
Fish aquatic toxicity + 0.9147 91.47%

Targets

Top

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 98.02% 88.48%
CHEMBL240 Q12809 HERG 97.30% 89.76%
CHEMBL5747 Q92793 CREB-binding protein 97.22% 95.12%
CHEMBL5203 P33316 dUTP pyrophosphatase 95.88% 99.18%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.57% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.38% 96.09%
CHEMBL2243 O00519 Anandamide amidohydrolase 95.07% 97.53%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.70% 92.94%
CHEMBL2581 P07339 Cathepsin D 92.08% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.99% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.88% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.06% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.94% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.87% 95.56%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 89.43% 91.43%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 89.43% 90.95%
CHEMBL4208 P20618 Proteasome component C5 89.02% 90.00%
CHEMBL1907 P15144 Aminopeptidase N 87.52% 93.31%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 87.08% 92.86%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.39% 91.03%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.98% 86.92%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.81% 95.78%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.66% 97.14%
CHEMBL4355 O14976 Serine/threonine-protein kinase GAK 84.30% 89.32%
CHEMBL3023 Q9NRA0 Sphingosine kinase 2 83.12% 95.61%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 81.95% 100.00%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 81.74% 96.86%
CHEMBL1938212 Q9UPP1 Histone lysine demethylase PHF8 80.17% 98.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.03% 96.00%

Plants that contains it

Top
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

Top
PubChem 637044
NPASS NPC118419
ChEMBL CHEMBL483226