PlantaeDB Logo
Login Sign-up

Daurioxoisoporphine A

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 7385fb4a-3cd6-4eb3-ab96-5630bc428baf
Taxonomy Alkaloids and derivatives > Isoaporphines > Oxoisoaporphines
IUPAC Name 10-[2-(4-hydroxyphenyl)ethylamino]-5,11-dimethoxy-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H22N2O4/c1-31-18-7-8-19-20(14-18)26(30)23-22-16(10-12-27-24(19)22)13-21(32-2)25(23)28-11-9-15-3-5-17(29)6-4-15/h3-8,10,12-14,28-29H,9,11H2,1-2H3
InChI Key MFZIOXKFMPCZNK-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C26H22N2O4
Molecular Weight 426.50 g/mol
Exact Mass 426.15795719 g/mol
Topological Polar Surface Area (TPSA) 80.70 Ų
XlogP 5.40
Atomic LogP (AlogP) 4.82
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

Top
10-(2-(4-hydroxyphenyl)ethylamino)-5,11-dimethoxy-16-azatetracyclo(7.7.1.02,7.013,17)heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one
10-[2-(4-hydroxyphenyl)ethylamino]-5,11-dimethoxy-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one
RefChem:131016
356047-64-8
CHEMBL523250

2D Structure

Top
2D Structure of Daurioxoisoporphine A

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9646 96.46%
Caco-2 - 0.5706 57.06%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6261 62.61%
OATP2B1 inhibitior - 0.8615 86.15%
OATP1B1 inhibitior + 0.8616 86.16%
OATP1B3 inhibitior + 0.9493 94.93%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9877 98.77%
P-glycoprotein inhibitior + 0.9346 93.46%
P-glycoprotein substrate + 0.8088 80.88%
CYP3A4 substrate + 0.6699 66.99%
CYP2C9 substrate - 0.8016 80.16%
CYP2D6 substrate - 0.7159 71.59%
CYP3A4 inhibition + 0.7544 75.44%
CYP2C9 inhibition - 0.5719 57.19%
CYP2C19 inhibition + 0.7681 76.81%
CYP2D6 inhibition - 0.5775 57.75%
CYP1A2 inhibition + 0.7184 71.84%
CYP2C8 inhibition + 0.9183 91.83%
CYP inhibitory promiscuity + 0.7367 73.67%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6826 68.26%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9290 92.90%
Skin irritation - 0.8122 81.22%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis + 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8408 84.08%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5427 54.27%
skin sensitisation - 0.9276 92.76%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.6209 62.09%
Acute Oral Toxicity (c) III 0.7235 72.35%
Estrogen receptor binding + 0.9076 90.76%
Androgen receptor binding + 0.8744 87.44%
Thyroid receptor binding + 0.7824 78.24%
Glucocorticoid receptor binding + 0.9153 91.53%
Aromatase binding + 0.6981 69.81%
PPAR gamma + 0.8496 84.96%
Honey bee toxicity - 0.7817 78.17%
Biodegradation - 1.0000 100.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity - 0.7916 79.16%

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
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 98.05% 94.00%
CHEMBL2581 P07339 Cathepsin D 97.54% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.50% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.24% 99.17%
CHEMBL5747 Q92793 CREB-binding protein 95.22% 95.12%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.46% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.36% 86.33%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 94.03% 96.09%
CHEMBL240 Q12809 HERG 93.37% 89.76%
CHEMBL4208 P20618 Proteasome component C5 91.23% 90.00%
CHEMBL2535 P11166 Glucose transporter 90.46% 98.75%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 89.84% 96.67%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.40% 99.15%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 88.15% 93.10%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.93% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 85.60% 91.49%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 85.04% 94.42%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 84.93% 95.34%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.48% 90.71%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 84.43% 97.03%
CHEMBL3401 O75469 Pregnane X receptor 84.12% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.61% 86.92%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.52% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.36% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.36% 96.00%
CHEMBL255 P29275 Adenosine A2b receptor 81.12% 98.59%
CHEMBL1255126 O15151 Protein Mdm4 80.87% 90.20%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.34% 92.67%

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.
Menispermum dauricum

Cross-Links

Top
PubChem 10477546
NPASS NPC208522
ChEMBL CHEMBL523250
LOTUS LTS0000654
wikiData Q105163133