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(1,10,24,26,27-Pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.02,13.05,10.06,13.016,25.018,23]heptacosan-9-yl) 4-hydroxy-3-methoxybenzoate

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 d7fb10d9-b321-4e65-af62-ace481f3d85b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Cerveratrum-type alkaloids
IUPAC Name (1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.02,13.05,10.06,13.016,25.018,23]heptacosan-9-yl) 4-hydroxy-3-methoxybenzoate
SMILES (Canonical) CC1CCC2C(C3C(CN2C1)C4CC56C(C4(C(C3O)O)O)CCC7C5(CCC(C7(CO6)O)OC(=O)C8=CC(=C(C=C8)O)OC)C)(C)O
SMILES (Isomeric) CC1CCC2C(C3C(CN2C1)C4CC56C(C4(C(C3O)O)O)CCC7C5(CCC(C7(CO6)O)OC(=O)C8=CC(=C(C=C8)O)OC)C)(C)O
InChI InChI=1S/C36H51NO10/c1-18-5-10-26-33(3,42)28-20(16-37(26)15-18)21-14-35-25(36(21,44)30(40)29(28)39)9-8-24-32(35,2)12-11-27(34(24,43)17-46-35)47-31(41)19-6-7-22(38)23(13-19)45-4/h6-7,13,18,20-21,24-30,38-40,42-44H,5,8-12,14-17H2,1-4H3
InChI Key OTYDNJCLSWPYRM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H51NO10
Molecular Weight 657.80 g/mol
Exact Mass 657.35129682 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 1.84
H-Bond Acceptor 11
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 (1,10,24,26,27-Pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.02,13.05,10.06,13.016,25.018,23]heptacosan-9-yl) 4-hydroxy-3-methoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6068 60.68%
Caco-2 - 0.8615 86.15%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.5224 52.24%
OATP2B1 inhibitior - 0.5815 58.15%
OATP1B1 inhibitior + 0.8728 87.28%
OATP1B3 inhibitior + 0.9338 93.38%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6868 68.68%
P-glycoprotein inhibitior + 0.7135 71.35%
P-glycoprotein substrate + 0.6985 69.85%
CYP3A4 substrate + 0.7322 73.22%
CYP2C9 substrate - 0.8165 81.65%
CYP2D6 substrate - 0.6684 66.84%
CYP3A4 inhibition - 0.8956 89.56%
CYP2C9 inhibition - 0.8953 89.53%
CYP2C19 inhibition - 0.8818 88.18%
CYP2D6 inhibition - 0.8557 85.57%
CYP1A2 inhibition - 0.9306 93.06%
CYP2C8 inhibition + 0.8288 82.88%
CYP inhibitory promiscuity - 0.9726 97.26%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5685 56.85%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9209 92.09%
Skin irritation - 0.7870 78.70%
Skin corrosion - 0.9463 94.63%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6474 64.74%
Micronuclear + 0.5500 55.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8524 85.24%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.5802 58.02%
Acute Oral Toxicity (c) III 0.4922 49.22%
Estrogen receptor binding + 0.8138 81.38%
Androgen receptor binding + 0.7769 77.69%
Thyroid receptor binding - 0.5317 53.17%
Glucocorticoid receptor binding + 0.6453 64.53%
Aromatase binding + 0.7146 71.46%
PPAR gamma + 0.7120 71.20%
Honey bee toxicity - 0.7238 72.38%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5249 52.49%
Fish aquatic toxicity + 0.6710 67.10%

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 98.00% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.85% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.36% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.04% 96.77%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.95% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.27% 95.89%
CHEMBL2581 P07339 Cathepsin D 92.24% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.52% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.08% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.05% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.20% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.70% 89.00%
CHEMBL2535 P11166 Glucose transporter 88.70% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 88.54% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.94% 90.71%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 83.98% 94.78%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.91% 97.28%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.65% 91.07%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.03% 96.90%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.01% 89.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.53% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 82.16% 92.50%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.07% 91.03%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.70% 95.89%
CHEMBL4208 P20618 Proteasome component C5 81.39% 90.00%

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 oblongum

Cross-Links

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PubChem 162954436
LOTUS LTS0154975
wikiData Q105199919