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Glaucerine

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 7f113b30-19c7-4cfe-9b01-30b410a3b653
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name (21-acetyloxy-14-ethyl-2-hydroxy-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-yl) 2-methylpropanoate
SMILES (Canonical) CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7OC(=O)C(C)C)O)OC)OCO5)OC(=O)C)OC)C
SMILES (Isomeric) CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7OC(=O)C(C)C)O)OC)OCO5)OC(=O)C)OC)C
InChI InChI=1S/C30H45NO9/c1-8-31-13-26(5)10-9-19(36-7)29-22(26)23(39-16(4)32)30(25(29)31)28(37-14-38-30)12-18(35-6)17-11-27(29,34)21(28)20(17)40-24(33)15(2)3/h15,17-23,25,34H,8-14H2,1-7H3
InChI Key CTIUZFAMJMQFHC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H45NO9
Molecular Weight 563.70 g/mol
Exact Mass 563.30943201 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.90
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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78018-29-8
Aconitane-6,10,14-triol, 20-ethyl-1,16-dimethoxy-4-methyl-7,8-(methylenebis(oxy))-, 6-acetate 14-(2-methylpropanoate), (1alpha,6beta,14alpha,16beta)-

2D Structure

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2D Structure of Glaucerine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6555 65.55%
Caco-2 - 0.7091 70.91%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.5815 58.15%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9270 92.70%
OATP1B3 inhibitior + 0.9336 93.36%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8337 83.37%
P-glycoprotein inhibitior - 0.4408 44.08%
P-glycoprotein substrate + 0.5644 56.44%
CYP3A4 substrate + 0.7180 71.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7955 79.55%
CYP3A4 inhibition - 0.6652 66.52%
CYP2C9 inhibition - 0.8981 89.81%
CYP2C19 inhibition - 0.8838 88.38%
CYP2D6 inhibition - 0.9286 92.86%
CYP1A2 inhibition - 0.9150 91.50%
CYP2C8 inhibition + 0.5833 58.33%
CYP inhibitory promiscuity - 0.9603 96.03%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5140 51.40%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.8922 89.22%
Skin irritation - 0.7848 78.48%
Skin corrosion - 0.9282 92.82%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6917 69.17%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.5820 58.20%
skin sensitisation - 0.8561 85.61%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6420 64.20%
Acute Oral Toxicity (c) III 0.5271 52.71%
Estrogen receptor binding + 0.7889 78.89%
Androgen receptor binding + 0.7610 76.10%
Thyroid receptor binding + 0.5585 55.85%
Glucocorticoid receptor binding + 0.5484 54.84%
Aromatase binding + 0.6912 69.12%
PPAR gamma + 0.7094 70.94%
Honey bee toxicity - 0.6922 69.22%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity - 0.3673 36.73%

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 99.30% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.89% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.89% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.31% 95.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.03% 85.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.61% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.74% 97.09%
CHEMBL2581 P07339 Cathepsin D 90.86% 98.95%
CHEMBL204 P00734 Thrombin 90.63% 96.01%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.62% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.07% 97.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.06% 91.11%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.61% 89.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.31% 89.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.29% 89.05%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.15% 82.50%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 85.54% 95.36%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.35% 94.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.78% 97.28%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.60% 96.47%
CHEMBL299 P17252 Protein kinase C alpha 84.22% 98.03%
CHEMBL340 P08684 Cytochrome P450 3A4 83.91% 91.19%
CHEMBL5255 O00206 Toll-like receptor 4 83.41% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.26% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.32% 95.89%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.84% 92.78%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.32% 89.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.76% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.33% 93.00%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 80.21% 96.09%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 80.01% 99.00%

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.
Delphinium barbeyi
Delphinium glaucum
Delphinium occidentale

Cross-Links

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PubChem 157146
LOTUS LTS0105660
wikiData Q104393367