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Bidebiline C

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 f8843e3c-a7e3-43d1-a8b1-5aeba831ffb1
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Phenylquinolines > Naphthylquinolines
IUPAC Name 15-methoxy-13-(15-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=CC=CC2=C1C(=C3C4=C2C5=C(C=C4CCN3)OCO5)C6=C7C8=C(C9=C6C(=CC=C9)OC)C1=C(C=C8CCN7)OCO1
SMILES (Isomeric) COC1=CC=CC2=C1C(=C3C4=C2C5=C(C=C4CCN3)OCO5)C6=C7C8=C(C9=C6C(=CC=C9)OC)C1=C(C=C8CCN7)OCO1
InChI InChI=1S/C36H28N2O6/c1-39-21-7-3-5-19-27(21)31(33-25-17(9-11-37-33)13-23-35(29(19)25)43-15-41-23)32-28-20(6-4-8-22(28)40-2)30-26-18(10-12-38-34(26)32)14-24-36(30)44-16-42-24/h3-8,13-14,37-38H,9-12,15-16H2,1-2H3
InChI Key OJNKDUUHVWZPHM-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:65492
bis-7,7'-dehydro-8,8'-dimethoxyanonaine
9,9'-dimethoxy-6,6',7,7'-tetrahydro-5H,5'H-8,8'-bi[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline
CHEMBL503550
Q27133934
15-methoxy-13-(15-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 C

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 - 0.5407 54.07%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.4971 49.71%
OATP2B1 inhibitior - 0.8655 86.55%
OATP1B1 inhibitior + 0.9310 93.10%
OATP1B3 inhibitior + 0.9420 94.20%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6861 68.61%
BSEP inhibitior + 0.9954 99.54%
P-glycoprotein inhibitior + 0.9674 96.74%
P-glycoprotein substrate - 0.5716 57.16%
CYP3A4 substrate + 0.6053 60.53%
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 + 0.5178 51.78%
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 - 0.9304 93.04%
Skin irritation - 0.7561 75.61%
Skin corrosion - 0.9296 92.96%
Ames mutagenesis + 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9649 96.49%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8644 86.44%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8112 81.12%
Acute Oral Toxicity (c) III 0.5745 57.45%
Estrogen receptor binding + 0.8228 82.28%
Androgen receptor binding + 0.6459 64.59%
Thyroid receptor binding + 0.7163 71.63%
Glucocorticoid receptor binding + 0.8438 84.38%
Aromatase binding + 0.5256 52.56%
PPAR gamma + 0.7901 79.01%
Honey bee toxicity - 0.8115 81.15%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5300 53.00%
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 99.09% 91.11%
CHEMBL240 Q12809 HERG 97.65% 89.76%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.12% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.35% 96.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 94.37% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.36% 96.77%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.27% 93.99%
CHEMBL2581 P07339 Cathepsin D 93.26% 98.95%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 93.12% 94.03%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 91.50% 80.96%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.21% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.04% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.80% 94.00%
CHEMBL2535 P11166 Glucose transporter 90.58% 98.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.97% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.76% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.46% 95.56%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 87.62% 100.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.32% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.96% 97.09%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 84.40% 82.67%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 84.33% 96.39%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.79% 97.14%
CHEMBL4355 O14976 Serine/threonine-protein kinase GAK 80.89% 89.32%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 80.24% 95.71%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.19% 95.56%

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
Polyalthia debilis

Cross-Links

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PubChem 10031219
NPASS NPC244606
LOTUS LTS0206795
wikiData Q27133934