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Verabenzoamine

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 08fc18da-f9b2-40a9-a7e5-48715380df02
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Cerveratrum-type alkaloids
IUPAC Name [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-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] 3,4-dimethoxybenzoate
SMILES (Canonical) CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(CC6C7(C5(C4)OC6(C(CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O
SMILES (Isomeric) CCC(C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(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)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O
InChI InChI=1S/C41H59NO12/c1-8-21(3)35(45)53-34-32(44)31-23(19-42-18-20(2)9-12-29(42)38(31,5)47)24-17-39-33(40(24,34)48)25(43)16-28-37(39,4)14-13-30(41(28,49)54-39)52-36(46)22-10-11-26(50-6)27(15-22)51-7/h10-11,15,20-21,23-25,28-34,43-44,47-49H,8-9,12-14,16-19H2,1-7H3/t20-,21?,23-,24-,25+,28-,29-,30-,31+,32+,33+,34-,37-,38+,39+,40-,41-/m0/s1
InChI Key SEDYNUHTSUXLHA-UCAWUYPFSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C41H59NO12
Molecular Weight 757.90 g/mol
Exact Mass 757.40372632 g/mol
Topological Polar Surface Area (TPSA) 185.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.66
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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SCHEMBL6252780
SEDYNUHTSUXLHA-UCAWUYPFSA-
InChI=1/C41H59NO12/c1-8-21(3)35(45)53-34-32(44)31-23(19-42-18-20(2)9-12-29(42)38(31,5)47)24-17-39-33(40(24,34)48)25(43)16-28-37(39,4)14-13-30(41(28,49)54-39)52-36(46)22-10-11-26(50-6)27(15-22)51-7/h10-11,15,20-21,23-25,28-34,43-44,47-49H,8-9,12-14,16-19H2

2D Structure

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2D Structure of Verabenzoamine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7890 78.90%
Caco-2 - 0.8563 85.63%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.4669 46.69%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8800 88.00%
OATP1B3 inhibitior + 0.9318 93.18%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7599 75.99%
BSEP inhibitior + 0.8279 82.79%
P-glycoprotein inhibitior + 0.7661 76.61%
P-glycoprotein substrate + 0.7726 77.26%
CYP3A4 substrate + 0.7439 74.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7630 76.30%
CYP3A4 inhibition - 0.8543 85.43%
CYP2C9 inhibition - 0.8807 88.07%
CYP2C19 inhibition - 0.8929 89.29%
CYP2D6 inhibition - 0.8841 88.41%
CYP1A2 inhibition - 0.9400 94.00%
CYP2C8 inhibition + 0.8019 80.19%
CYP inhibitory promiscuity - 0.9445 94.45%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5734 57.34%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9126 91.26%
Skin irritation - 0.7950 79.50%
Skin corrosion - 0.9437 94.37%
Ames mutagenesis - 0.6337 63.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6795 67.95%
Micronuclear + 0.5600 56.00%
Hepatotoxicity + 0.5541 55.41%
skin sensitisation - 0.8701 87.01%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.7003 70.03%
Acute Oral Toxicity (c) I 0.4510 45.10%
Estrogen receptor binding + 0.7999 79.99%
Androgen receptor binding + 0.7708 77.08%
Thyroid receptor binding + 0.5197 51.97%
Glucocorticoid receptor binding + 0.7289 72.89%
Aromatase binding + 0.6646 66.46%
PPAR gamma + 0.7911 79.11%
Honey bee toxicity - 0.7224 72.24%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5251 52.51%
Fish aquatic toxicity + 0.8602 86.02%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.54% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.85% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.32% 86.33%
CHEMBL2581 P07339 Cathepsin D 94.92% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.77% 97.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.37% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.04% 95.89%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 93.02% 97.31%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.35% 96.77%
CHEMBL2535 P11166 Glucose transporter 91.30% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.73% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.36% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.20% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.88% 94.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.80% 89.62%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.54% 89.05%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.26% 89.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.98% 96.21%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 86.62% 99.17%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 86.50% 90.24%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.75% 97.28%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.33% 96.90%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.50% 96.00%
CHEMBL4208 P20618 Proteasome component C5 84.47% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.02% 89.00%
CHEMBL1871 P10275 Androgen Receptor 83.87% 96.43%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.69% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.07% 85.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.04% 91.07%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.88% 82.69%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.87% 92.94%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.85% 92.62%
CHEMBL221 P23219 Cyclooxygenase-1 80.19% 90.17%

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 21672145
NPASS NPC94982
LOTUS LTS0252324
wikiData Q105251048