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[10,12,14,16,17,23-Hexahydroxy-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] 2-hydroxy-2-methylbutanoate

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 c83265c6-16da-406b-bfe3-fde0472b10bb
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Cerveratrum-type alkaloids
IUPAC Name [10,12,14,16,17,23-hexahydroxy-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] 2-hydroxy-2-methylbutanoate
SMILES (Canonical) CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(C(C6C7(C5(C4)OC6(C(CC7)OC(=O)C(C)(CC)O)O)C)O)O)O)O
SMILES (Isomeric) CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(C(C6C7(C5(C4)OC6(C(CC7)OC(=O)C(C)(CC)O)O)C)O)O)O)O
InChI InChI=1S/C37H59NO12/c1-8-18(4)30(42)49-29-24(39)23-19(16-38-15-17(3)10-11-21(38)34(23,7)45)20-14-35-28(36(20,29)46)26(41)25(40)27-32(35,5)13-12-22(37(27,47)50-35)48-31(43)33(6,44)9-2/h17-29,39-41,44-47H,8-16H2,1-7H3
InChI Key ZAYNFRRRRZOVDM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H59NO12
Molecular Weight 709.90 g/mol
Exact Mass 709.40372632 g/mol
Topological Polar Surface Area (TPSA) 207.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 0.47
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [10,12,14,16,17,23-Hexahydroxy-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] 2-hydroxy-2-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5064 50.64%
Caco-2 - 0.8542 85.42%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.6135 61.35%
OATP2B1 inhibitior - 0.7276 72.76%
OATP1B1 inhibitior + 0.9266 92.66%
OATP1B3 inhibitior + 0.9483 94.83%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.6321 63.21%
P-glycoprotein inhibitior + 0.7307 73.07%
P-glycoprotein substrate + 0.6730 67.30%
CYP3A4 substrate + 0.7404 74.04%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8018 80.18%
CYP3A4 inhibition - 0.8431 84.31%
CYP2C9 inhibition - 0.9083 90.83%
CYP2C19 inhibition - 0.9129 91.29%
CYP2D6 inhibition - 0.9348 93.48%
CYP1A2 inhibition - 0.9395 93.95%
CYP2C8 inhibition + 0.7170 71.70%
CYP inhibitory promiscuity - 0.9785 97.85%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5182 51.82%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9179 91.79%
Skin irritation - 0.7554 75.54%
Skin corrosion - 0.9324 93.24%
Ames mutagenesis - 0.5911 59.11%
Human Ether-a-go-go-Related Gene inhibition - 0.4217 42.17%
Micronuclear + 0.6000 60.00%
Hepatotoxicity + 0.5666 56.66%
skin sensitisation - 0.8778 87.78%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.4750 47.50%
Acute Oral Toxicity (c) I 0.7603 76.03%
Estrogen receptor binding + 0.6709 67.09%
Androgen receptor binding + 0.7608 76.08%
Thyroid receptor binding - 0.5911 59.11%
Glucocorticoid receptor binding + 0.6479 64.79%
Aromatase binding + 0.6586 65.86%
PPAR gamma + 0.6879 68.79%
Honey bee toxicity - 0.7025 70.25%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.7532 75.32%

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 99.96% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.22% 96.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 97.67% 89.05%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.05% 96.77%
CHEMBL1914 P06276 Butyrylcholinesterase 95.58% 95.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.17% 96.47%
CHEMBL2581 P07339 Cathepsin D 93.94% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.86% 97.14%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 91.18% 100.00%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 90.59% 95.36%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.04% 85.14%
CHEMBL2996 Q05655 Protein kinase C delta 89.48% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.30% 86.33%
CHEMBL299 P17252 Protein kinase C alpha 89.09% 98.03%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 88.13% 82.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.11% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.85% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.73% 93.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.03% 91.03%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.83% 97.28%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 86.73% 94.78%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 86.64% 87.16%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.30% 100.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 86.04% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 85.94% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.66% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.59% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.22% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.86% 96.90%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.69% 95.89%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.63% 98.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.31% 94.45%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.15% 94.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.67% 89.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.32% 95.71%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 81.91% 99.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.84% 89.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.80% 97.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.69% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.46% 90.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.05% 82.69%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.84% 95.71%
CHEMBL1871 P10275 Androgen Receptor 80.83% 96.43%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.60% 99.23%
CHEMBL4072 P07858 Cathepsin B 80.22% 93.67%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.08% 92.62%

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 nigrum

Cross-Links

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PubChem 162985157
LOTUS LTS0136263
wikiData Q105370351