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Bicolorine

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 4829e21f-2c6d-47a9-b150-4fb94dfb24a6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name 11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16,18-tetrol
SMILES (Canonical) CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)O)O)C
SMILES (Isomeric) CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)O)O)C
InChI InChI=1S/C22H35NO5/c1-4-23-9-20(2)6-5-13(24)22-11-7-10-12(28-3)8-21(27,14(11)16(10)25)15(19(22)23)17(26)18(20)22/h10-19,24-27H,4-9H2,1-3H3
InChI Key NETPSJUPEOQHLK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H35NO5
Molecular Weight 393.50 g/mol
Exact Mass 393.25152322 g/mol
Topological Polar Surface Area (TPSA) 93.40 Ų
XlogP 0.10
Atomic LogP (AlogP) 0.22
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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Bicolorine
Bicolorine (Delphinium)
DTXSID20961745
20-Ethyl-16-methoxy-4-methylaconitane-1,6,8,14-tetrol

2D Structure

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2D Structure of Bicolorine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8105 81.05%
Caco-2 - 0.5586 55.86%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Lysosomes 0.7486 74.86%
OATP2B1 inhibitior - 0.8574 85.74%
OATP1B1 inhibitior + 0.9395 93.95%
OATP1B3 inhibitior + 0.9436 94.36%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.7289 72.89%
P-glycoprotein inhibitior - 0.9068 90.68%
P-glycoprotein substrate + 0.6308 63.08%
CYP3A4 substrate + 0.6760 67.60%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4514 45.14%
CYP3A4 inhibition - 0.9534 95.34%
CYP2C9 inhibition - 0.9070 90.70%
CYP2C19 inhibition - 0.9025 90.25%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.9236 92.36%
CYP2C8 inhibition - 0.5588 55.88%
CYP inhibitory promiscuity - 0.9675 96.75%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6337 63.37%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.8992 89.92%
Skin irritation - 0.7699 76.99%
Skin corrosion - 0.9220 92.20%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6547 65.47%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.5670 56.70%
skin sensitisation - 0.8646 86.46%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8156 81.56%
Acute Oral Toxicity (c) III 0.4877 48.77%
Estrogen receptor binding + 0.7334 73.34%
Androgen receptor binding + 0.6463 64.63%
Thyroid receptor binding + 0.7207 72.07%
Glucocorticoid receptor binding + 0.5707 57.07%
Aromatase binding + 0.6252 62.52%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.7465 74.65%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity - 0.6509 65.09%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.39% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.05% 97.25%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 96.67% 95.58%
CHEMBL204 P00734 Thrombin 96.03% 96.01%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.52% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.36% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.17% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.87% 94.45%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.66% 91.03%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.88% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.80% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.64% 95.89%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 88.10% 98.99%
CHEMBL221 P23219 Cyclooxygenase-1 87.11% 90.17%
CHEMBL1871 P10275 Androgen Receptor 87.03% 96.43%
CHEMBL226 P30542 Adenosine A1 receptor 86.98% 95.93%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.56% 92.86%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.82% 97.50%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.28% 82.38%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.17% 95.50%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.44% 90.24%
CHEMBL237 P41145 Kappa opioid receptor 82.87% 98.10%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.83% 94.33%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.14% 95.36%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.68% 95.89%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.63% 100.00%
CHEMBL2581 P07339 Cathepsin D 81.35% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.83% 96.77%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.83% 98.33%
CHEMBL4073 P09237 Matrix metalloproteinase 7 80.82% 97.56%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.49% 97.28%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.18% 97.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.17% 93.03%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 80.11% 92.38%

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.
Delphinium bicolor
Delphinium speciosum

Cross-Links

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PubChem 181701
LOTUS LTS0233298
wikiData Q82943219