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Germinalinine

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 39d87f15-c792-42ee-ad76-e1cf4cf7253a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Cerveratrum-type alkaloids
IUPAC Name [(1S,2S,6S,9S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-16-acetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2R,3R)-2,3-dihydroxy-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)O)O)O)C)OC(=O)C)O)O
SMILES (Isomeric) CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3C2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H](C[C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@@](C)([C@@H](C)O)O)O)C)OC(=O)C)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(50-21(5)42)14-25-34(37,6)13-12-27(39(25,49)53-37)51-33(45)35(7,46)20(4)41/h18-20,22-31,41,43,46-49H,9-17H2,1-8H3/t18-,19+,20+,22-,23-,24+,25-,26-,27-,28+,29+,30+,31-,34-,35+,36?,37+,38-,39-/m0/s1
InChI Key MPAXORVZKLDHRC-PCRQMNHYSA-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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58162-51-9

2D Structure

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2D Structure of Germinalinine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6249 62.49%
Caco-2 - 0.8690 86.90%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.4928 49.28%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9136 91.36%
OATP1B3 inhibitior + 0.9479 94.79%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.6568 65.68%
P-glycoprotein inhibitior + 0.7589 75.89%
P-glycoprotein substrate + 0.7281 72.81%
CYP3A4 substrate + 0.7463 74.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8018 80.18%
CYP3A4 inhibition - 0.8619 86.19%
CYP2C9 inhibition - 0.8971 89.71%
CYP2C19 inhibition - 0.9009 90.09%
CYP2D6 inhibition - 0.9316 93.16%
CYP1A2 inhibition - 0.9222 92.22%
CYP2C8 inhibition + 0.7490 74.90%
CYP inhibitory promiscuity - 0.9592 95.92%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5268 52.68%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9128 91.28%
Skin irritation - 0.7652 76.52%
Skin corrosion - 0.9327 93.27%
Ames mutagenesis - 0.6211 62.11%
Human Ether-a-go-go-Related Gene inhibition - 0.3895 38.95%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.5072 50.72%
skin sensitisation - 0.8819 88.19%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.5448 54.48%
Acute Oral Toxicity (c) I 0.6759 67.59%
Estrogen receptor binding + 0.7207 72.07%
Androgen receptor binding + 0.7556 75.56%
Thyroid receptor binding - 0.5779 57.79%
Glucocorticoid receptor binding + 0.7415 74.15%
Aromatase binding + 0.6759 67.59%
PPAR gamma + 0.7536 75.36%
Honey bee toxicity - 0.6537 65.37%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8107 81.07%

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 99.95% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.45% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.24% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.25% 96.77%
CHEMBL2581 P07339 Cathepsin D 96.65% 98.95%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 95.38% 89.05%
CHEMBL1914 P06276 Butyrylcholinesterase 94.45% 95.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 94.15% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.92% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 93.07% 97.79%
CHEMBL299 P17252 Protein kinase C alpha 92.42% 98.03%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.38% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.95% 86.33%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 91.42% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 91.31% 82.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.11% 97.09%
CHEMBL3922 P50579 Methionine aminopeptidase 2 90.76% 97.28%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.59% 82.69%
CHEMBL2413 P32246 C-C chemokine receptor type 1 90.17% 89.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.19% 100.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 89.18% 99.17%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 88.77% 95.36%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.75% 91.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.62% 96.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.20% 100.00%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 86.96% 99.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.74% 93.56%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 85.70% 88.81%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.38% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.70% 95.89%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.68% 98.05%
CHEMBL3045 P05771 Protein kinase C beta 84.55% 97.63%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.52% 96.90%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.15% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 83.76% 92.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.59% 97.29%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.54% 97.50%
CHEMBL259 P32245 Melanocortin receptor 4 82.49% 95.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.44% 92.62%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.40% 95.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.26% 92.88%
CHEMBL4073 P09237 Matrix metalloproteinase 7 81.99% 97.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.30% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.17% 96.61%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.79% 98.75%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.69% 90.93%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 80.50% 95.27%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.48% 94.08%

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 nigrum

Cross-Links

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PubChem 101286251
NPASS NPC70245
LOTUS LTS0201852
wikiData Q105169297