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Germinaline

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 e2feac37-3b23-481e-bebe-a1ed6efb4a4f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Cerveratrum-type alkaloids
IUPAC Name [10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-(2-methylbutanoyloxy)-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 3-acetyloxy-2-hydroxy-2-methylbutanoate
SMILES (Canonical) CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(CC6C7(C5(C4)OC6(C(CC7)OC(=O)C(C)(C(C)OC(=O)C)O)O)C)O)O)O
SMILES (Isomeric) CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(CC6C7(C5(C4)OC6(C(CC7)OC(=O)C(C)(C(C)OC(=O)C)O)O)C)O)O)O
InChI InChI=1S/C39H61NO13/c1-9-19(3)32(44)52-31-29(43)28-22(17-40-16-18(2)10-11-26(40)36(28,8)47)23-15-37-30(38(23,31)48)24(42)14-25-34(37,6)13-12-27(39(25,49)53-37)51-33(45)35(7,46)20(4)50-21(5)41/h18-20,22-31,42-43,46-49H,9-17H2,1-8H3
InChI Key CPINTEKYWNYXNP-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H61NO13
Molecular Weight 751.90 g/mol
Exact Mass 751.41429100 g/mol
Topological Polar Surface Area (TPSA) 213.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 1.04
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Germinaline

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6715 67.15%
Caco-2 - 0.8673 86.73%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Lysosomes 0.6149 61.49%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8972 89.72%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.5999 59.99%
P-glycoprotein inhibitior + 0.7643 76.43%
P-glycoprotein substrate + 0.7265 72.65%
CYP3A4 substrate + 0.7484 74.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7867 78.67%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.9078 90.78%
CYP2C19 inhibition - 0.9025 90.25%
CYP2D6 inhibition - 0.9308 93.08%
CYP1A2 inhibition - 0.9425 94.25%
CYP2C8 inhibition + 0.7500 75.00%
CYP inhibitory promiscuity - 0.9613 96.13%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5302 53.02%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9106 91.06%
Skin irritation - 0.7598 75.98%
Skin corrosion - 0.9349 93.49%
Ames mutagenesis - 0.6274 62.74%
Human Ether-a-go-go-Related Gene inhibition - 0.4653 46.53%
Micronuclear + 0.5500 55.00%
Hepatotoxicity + 0.5041 50.41%
skin sensitisation - 0.8817 88.17%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity + 0.6707 67.07%
Acute Oral Toxicity (c) I 0.8149 81.49%
Estrogen receptor binding + 0.7181 71.81%
Androgen receptor binding + 0.7602 76.02%
Thyroid receptor binding - 0.5866 58.66%
Glucocorticoid receptor binding + 0.7126 71.26%
Aromatase binding + 0.6636 66.36%
PPAR gamma + 0.7575 75.75%
Honey bee toxicity - 0.6665 66.65%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.7302 73.02%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.93% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.76% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.17% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.39% 96.77%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 94.95% 89.05%
CHEMBL2581 P07339 Cathepsin D 93.52% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.04% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.90% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.66% 97.14%
CHEMBL1914 P06276 Butyrylcholinesterase 92.50% 95.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.02% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.00% 86.33%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 91.71% 95.36%
CHEMBL3922 P50579 Methionine aminopeptidase 2 91.63% 97.28%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 91.06% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 90.49% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.82% 93.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.73% 89.50%
CHEMBL299 P17252 Protein kinase C alpha 89.73% 98.03%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 89.65% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.93% 100.00%
CHEMBL204 P00734 Thrombin 88.49% 96.01%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 88.43% 82.50%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 88.01% 97.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.30% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.71% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.52% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.45% 96.90%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.03% 94.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.72% 97.50%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.56% 91.03%
CHEMBL5255 O00206 Toll-like receptor 4 85.13% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.97% 89.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.94% 98.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.77% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.67% 91.11%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 83.61% 95.27%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.22% 95.71%
CHEMBL3045 P05771 Protein kinase C beta 82.97% 97.63%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.50% 96.47%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.28% 94.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.92% 95.71%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.80% 98.05%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.67% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.02% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.67% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.64% 90.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.64% 96.38%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 80.16% 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.
Veratrum album
Veratrum lobelianum

Cross-Links

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PubChem 3403655
LOTUS LTS0075135
wikiData Q104967572