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Bidebiline D

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 2d3ed005-5cb3-4d1c-9f0c-5296c226cb7e
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Phenylquinolines > Naphthylquinolines
IUPAC Name 17-methoxy-13-(17-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) COC1=CC2=C(C=C1)C(=C3C4=C2C5=C(C=C4CCN3)OCO5)C6=C7C8=C(C9=C6C=CC(=C9)OC)C1=C(C=C8CCN7)OCO1
SMILES (Isomeric) COC1=CC2=C(C=C1)C(=C3C4=C2C5=C(C=C4CCN3)OCO5)C6=C7C8=C(C9=C6C=CC(=C9)OC)C1=C(C=C8CCN7)OCO1
InChI InChI=1S/C36H28N2O6/c1-39-19-3-5-21-23(13-19)31-27-17(11-25-35(31)43-15-41-25)7-9-37-33(27)29(21)30-22-6-4-20(40-2)14-24(22)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 HXKKJKCNOAUCEJ-UHFFFAOYSA-N
Popularity 1 reference 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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CHEBI:65493
bis-7,7'-dehydro-10,10'-dimethoxyanonaine
11,11'-dimethoxy-6,6',7,7'-tetrahydro-5H,5'H-8,8'-bi[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline
CHEMBL504625
Q27133935
17-methoxy-13-(17-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 D

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 - 0.5152 51.52%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.4971 49.71%
OATP2B1 inhibitior - 0.8616 86.16%
OATP1B1 inhibitior + 0.9235 92.35%
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 + 0.9729 97.29%
P-glycoprotein substrate - 0.6089 60.89%
CYP3A4 substrate + 0.5606 56.06%
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 - 0.6095 60.95%
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 - 0.9333 93.33%
Skin irritation - 0.7561 75.61%
Skin corrosion - 0.9296 92.96%
Ames mutagenesis + 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9576 95.76%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8644 86.44%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7584 75.84%
Acute Oral Toxicity (c) III 0.5745 57.45%
Estrogen receptor binding + 0.8239 82.39%
Androgen receptor binding + 0.8218 82.18%
Thyroid receptor binding + 0.7501 75.01%
Glucocorticoid receptor binding + 0.8225 82.25%
Aromatase binding + 0.5274 52.74%
PPAR gamma + 0.7857 78.57%
Honey bee toxicity - 0.8229 82.29%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6600 66.00%
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 99.33% 89.76%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 99.00% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.09% 94.45%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.84% 93.99%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 94.84% 80.96%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 94.79% 85.30%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.56% 96.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 93.61% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.71% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.06% 97.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 90.96% 94.80%
CHEMBL2581 P07339 Cathepsin D 89.11% 98.95%
CHEMBL4208 P20618 Proteasome component C5 88.31% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.02% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 86.45% 91.49%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 85.29% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.87% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.71% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 82.59% 98.59%
CHEMBL4581 P52732 Kinesin-like protein 1 82.52% 93.18%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.11% 86.33%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 81.45% 82.67%
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.
Annona squamosa
Eleutherococcus nodiflorus
Polyalthia debilis

Cross-Links

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PubChem 10054040
NPASS NPC156728
LOTUS LTS0039276
wikiData Q105145041