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Bianfugenine

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 d6f07290-cc20-4377-a40f-ca944eb91d48
Taxonomy Alkaloids and derivatives > Isoaporphines > Oxoisoaporphines
IUPAC Name 5,10,11,12-tetramethoxy-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
SMILES (Canonical) COC1=CC2=C(C=C1)C3=NC=CC4=C3C(=C(C(=C4OC)OC)OC)C2=O
SMILES (Isomeric) COC1=CC2=C(C=C1)C3=NC=CC4=C3C(=C(C(=C4OC)OC)OC)C2=O
InChI InChI=1S/C20H17NO5/c1-23-10-5-6-11-13(9-10)17(22)15-14-12(7-8-21-16(11)14)18(24-2)20(26-4)19(15)25-3/h5-9H,1-4H3
InChI Key OOWSNEKQIRVGCG-UHFFFAOYSA-N
Popularity 10 references in papers

Physical and Chemical Properties

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Molecular Formula C20H17NO5
Molecular Weight 351.40 g/mol
Exact Mass 351.11067264 g/mol
Topological Polar Surface Area (TPSA) 66.90 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.48
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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Dauriporphine
88142-60-3
4,5,6,9-Tetramethoxy-7H-dibenzo(de,h)quinolin-7-one
5,10,11,12-tetramethoxy-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
CHEBI:132719
DTXSID90236851
4,5,6,9-tetramethoxy-7H-dibenzo[de,h]quinolin-7-one
5,10,11,12-tetramethoxy-16-azatetracyclo(7.7.1.02,7.013,17)heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
RefChem:119619
DTXCID20159342
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Bianfugenine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9942 99.42%
Caco-2 + 0.8339 83.39%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.6714 67.14%
Subcellular localzation Mitochondria 0.4950 49.50%
OATP2B1 inhibitior - 0.8630 86.30%
OATP1B1 inhibitior + 0.9486 94.86%
OATP1B3 inhibitior + 0.9842 98.42%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.6141 61.41%
P-glycoprotein inhibitior + 0.5933 59.33%
P-glycoprotein substrate - 0.8329 83.29%
CYP3A4 substrate + 0.5824 58.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7598 75.98%
CYP3A4 inhibition + 0.6559 65.59%
CYP2C9 inhibition - 0.9759 97.59%
CYP2C19 inhibition + 0.5760 57.60%
CYP2D6 inhibition - 0.7994 79.94%
CYP1A2 inhibition + 0.9458 94.58%
CYP2C8 inhibition + 0.5209 52.09%
CYP inhibitory promiscuity + 0.6656 66.56%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5909 59.09%
Eye corrosion - 0.9873 98.73%
Eye irritation + 0.5657 56.57%
Skin irritation - 0.8222 82.22%
Skin corrosion - 0.9839 98.39%
Ames mutagenesis + 0.8536 85.36%
Human Ether-a-go-go-Related Gene inhibition - 0.4345 43.45%
Micronuclear + 0.7159 71.59%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.9523 95.23%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.5717 57.17%
Acute Oral Toxicity (c) II 0.6590 65.90%
Estrogen receptor binding + 0.9024 90.24%
Androgen receptor binding + 0.7029 70.29%
Thyroid receptor binding + 0.8742 87.42%
Glucocorticoid receptor binding + 0.9285 92.85%
Aromatase binding + 0.7682 76.82%
PPAR gamma + 0.7161 71.61%
Honey bee toxicity - 0.8717 87.17%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity - 0.4296 42.96%

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
CHEMBL1951 P21397 Monoamine oxidase A 98.11% 91.49%
CHEMBL240 Q12809 HERG 94.59% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.46% 91.11%
CHEMBL1907 P15144 Aminopeptidase N 94.42% 93.31%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.21% 94.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 93.50% 96.67%
CHEMBL2581 P07339 Cathepsin D 92.89% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 91.51% 83.82%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.29% 89.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 89.69% 85.30%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.88% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.62% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.44% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.98% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.59% 96.00%
CHEMBL2535 P11166 Glucose transporter 87.14% 98.75%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.40% 100.00%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 84.76% 96.47%
CHEMBL4208 P20618 Proteasome component C5 84.57% 90.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.41% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.68% 99.23%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 82.85% 96.09%
CHEMBL2056 P21728 Dopamine D1 receptor 82.78% 91.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.53% 94.80%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 81.51% 92.67%
CHEMBL5747 Q92793 CREB-binding protein 80.76% 95.12%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 80.61% 80.96%

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.
Menispermum dauricum
Sinomenium acutum

Cross-Links

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PubChem 137399
NPASS NPC312349
LOTUS LTS0112600
wikiData Q104934752