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Bidebiline E

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 b351c76d-8131-41b5-81ef-b507c78bef60
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Phenylquinolines > Naphthylquinolines
IUPAC Name 16-methoxy-13-(16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H28N2O6/c1-39-19-3-5-21-23(13-19)29(33-27-17(7-9-37-33)11-25-35(31(21)27)43-15-41-25)30-24-14-20(40-2)4-6-22(24)32-28-18(8-10-38-34(28)30)12-26-36(32)44-16-42-26/h3-6,11-14,37-38H,7-10,15-16H2,1-2H3
InChI Key ORORFDPGSXPOAI-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C36H28N2O6
Molecular Weight 584.60 g/mol
Exact Mass 584.19473662 g/mol
Topological Polar Surface Area (TPSA) 79.40 Ų
XlogP 8.20
Atomic LogP (AlogP) 7.38
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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CHEMBL400245
16-Methoxy-13-(16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaene

2D Structure

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2D Structure of Bidebiline E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9681 96.81%
Caco-2 + 0.5187 51.87%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.4971 49.71%
OATP2B1 inhibitior - 0.8643 86.43%
OATP1B1 inhibitior + 0.9321 93.21%
OATP1B3 inhibitior + 0.9420 94.20%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6861 68.61%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.9655 96.55%
P-glycoprotein substrate - 0.5877 58.77%
CYP3A4 substrate + 0.5593 55.93%
CYP2C9 substrate - 0.8086 80.86%
CYP2D6 substrate + 0.5870 58.70%
CYP3A4 inhibition + 0.7606 76.06%
CYP2C9 inhibition + 0.5755 57.55%
CYP2C19 inhibition + 0.6325 63.25%
CYP2D6 inhibition + 0.6344 63.44%
CYP1A2 inhibition + 0.7828 78.28%
CYP2C8 inhibition - 0.5789 57.89%
CYP inhibitory promiscuity + 0.9024 90.24%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5964 59.64%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9374 93.74%
Skin irritation - 0.7561 75.61%
Skin corrosion - 0.9296 92.96%
Ames mutagenesis + 0.8800 88.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9437 94.37%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8644 86.44%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7666 76.66%
Acute Oral Toxicity (c) III 0.5745 57.45%
Estrogen receptor binding + 0.8203 82.03%
Androgen receptor binding + 0.8218 82.18%
Thyroid receptor binding + 0.7304 73.04%
Glucocorticoid receptor binding + 0.8373 83.73%
Aromatase binding + 0.5540 55.40%
PPAR gamma + 0.7286 72.86%
Honey bee toxicity - 0.8187 81.87%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity - 0.6610 66.10%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.53% 91.11%
CHEMBL240 Q12809 HERG 99.35% 89.76%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 99.11% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.21% 94.45%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.78% 93.99%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 95.53% 80.96%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 95.10% 85.30%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.73% 96.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 93.61% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.20% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.06% 97.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 90.41% 94.80%
CHEMBL4208 P20618 Proteasome component C5 88.31% 90.00%
CHEMBL2581 P07339 Cathepsin D 88.24% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.21% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 86.09% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.16% 89.00%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 84.75% 100.00%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 84.41% 82.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.71% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 83.07% 98.59%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.55% 86.33%
CHEMBL4581 P52732 Kinesin-like protein 1 82.52% 93.18%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.38% 96.67%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 81.78% 93.24%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.70% 96.00%

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 23642920
LOTUS LTS0193759
wikiData Q105198119