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(10,12,13,14,16,23-Hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl) 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 8b8a9641-d5c4-45c4-8459-ebda69f9aeec
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Cerveratrum-type alkaloids
IUPAC Name (10,12,13,14,16,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl) 2-methylbutanoate
SMILES (Canonical) CCC(C)C(=O)OC1CCC2(C3C1(OC24CC5C6CN7CC(CCC7C(C6C(C(C5(C4C(C3)O)O)O)O)(C)O)C)O)C
SMILES (Isomeric) CCC(C)C(=O)OC1CCC2(C3C1(OC24CC5C6CN7CC(CCC7C(C6C(C(C5(C4C(C3)O)O)O)O)(C)O)C)O)C
InChI InChI=1S/C32H51NO9/c1-6-16(3)27(37)41-22-9-10-28(4)20-11-19(34)25-30(28,42-32(20,22)40)12-18-17-14-33-13-15(2)7-8-21(33)29(5,38)23(17)24(35)26(36)31(18,25)39/h15-26,34-36,38-40H,6-14H2,1-5H3
InChI Key SGTJIQOCQLGWBX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H51NO9
Molecular Weight 593.70 g/mol
Exact Mass 593.35638220 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 0.78
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (10,12,13,14,16,23-Hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl) 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 + 0.5575 55.75%
Caco-2 - 0.8166 81.66%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Lysosomes 0.6717 67.17%
OATP2B1 inhibitior - 0.5783 57.83%
OATP1B1 inhibitior + 0.8819 88.19%
OATP1B3 inhibitior + 0.9530 95.30%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.6198 61.98%
P-glycoprotein inhibitior - 0.4332 43.32%
P-glycoprotein substrate + 0.6178 61.78%
CYP3A4 substrate + 0.7301 73.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8018 80.18%
CYP3A4 inhibition - 0.8863 88.63%
CYP2C9 inhibition - 0.9185 91.85%
CYP2C19 inhibition - 0.9163 91.63%
CYP2D6 inhibition - 0.9239 92.39%
CYP1A2 inhibition - 0.9499 94.99%
CYP2C8 inhibition + 0.5772 57.72%
CYP inhibitory promiscuity - 0.9698 96.98%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5515 55.15%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9325 93.25%
Skin irritation - 0.7586 75.86%
Skin corrosion - 0.9336 93.36%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5993 59.93%
Micronuclear + 0.5500 55.00%
Hepatotoxicity - 0.5209 52.09%
skin sensitisation - 0.8657 86.57%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.5745 57.45%
Acute Oral Toxicity (c) I 0.6721 67.21%
Estrogen receptor binding + 0.6314 63.14%
Androgen receptor binding + 0.7680 76.80%
Thyroid receptor binding - 0.5639 56.39%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.6156 61.56%
PPAR gamma + 0.6196 61.96%
Honey bee toxicity - 0.7423 74.23%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5545 55.45%
Fish aquatic toxicity + 0.6768 67.68%

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 99.33% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.20% 97.25%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 94.37% 89.05%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.91% 96.77%
CHEMBL2581 P07339 Cathepsin D 92.39% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.02% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.44% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.24% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.21% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.38% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.17% 97.14%
CHEMBL1914 P06276 Butyrylcholinesterase 87.80% 95.00%
CHEMBL299 P17252 Protein kinase C alpha 87.78% 98.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.60% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.12% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.12% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.28% 89.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.77% 97.28%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.74% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 84.59% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.60% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 83.57% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.46% 93.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.96% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.80% 96.90%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.78% 86.92%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.68% 82.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.63% 94.00%
CHEMBL1871 P10275 Androgen Receptor 81.45% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.20% 95.89%
CHEMBL4072 P07858 Cathepsin B 81.04% 93.67%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.00% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.05% 98.05%

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

Cross-Links

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PubChem 12314631
LOTUS LTS0188836
wikiData Q105252606