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O-Acetyljervine

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 bc8428bd-c94e-46b3-bd8f-ec401797555d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Jerveratrum-type alkaloids
IUPAC Name [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-11-oxospiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl] acetate
SMILES (Canonical) CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)OC(=O)C)C)NC1
SMILES (Isomeric) C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)OC(=O)C)C)NC1
InChI InChI=1S/C29H41NO4/c1-15-12-23-26(30-14-15)17(3)29(34-23)11-9-21-22-7-6-19-13-20(33-18(4)31)8-10-28(19,5)25(22)27(32)24(21)16(29)2/h6,15,17,20-23,25-26,30H,7-14H2,1-5H3/t15-,17+,20-,21-,22-,23+,25+,26-,28-,29-/m0/s1
InChI Key UQVIFHXKIPQADQ-CXKDDGKJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H41NO4
Molecular Weight 467.60 g/mol
Exact Mass 467.30355879 g/mol
Topological Polar Surface Area (TPSA) 64.60 Ų
XlogP 3.50
Atomic LogP (AlogP) 4.75
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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14788-78-4
MKV40NV1SG
3-O-Acetyljervine
Jervine acetate (7CI)
UNII-MKV40NV1SG
JERVINE, 3-ACETATE
SCHEMBL3499788
DTXSID40163825
Veratraman-11-one, 3-(acetyloxy)-17,23-epoxy-, (3beta,23beta)-
AKOS040753341
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of O-Acetyljervine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9689 96.89%
Caco-2 - 0.5966 59.66%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6939 69.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8656 86.56%
OATP1B3 inhibitior + 0.9145 91.45%
MATE1 inhibitior - 0.5600 56.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9198 91.98%
P-glycoprotein inhibitior + 0.7925 79.25%
P-glycoprotein substrate - 0.5071 50.71%
CYP3A4 substrate + 0.7181 71.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8577 85.77%
CYP3A4 inhibition - 0.9336 93.36%
CYP2C9 inhibition - 0.8431 84.31%
CYP2C19 inhibition - 0.8445 84.45%
CYP2D6 inhibition - 0.9191 91.91%
CYP1A2 inhibition - 0.7335 73.35%
CYP2C8 inhibition + 0.6679 66.79%
CYP inhibitory promiscuity - 0.7411 74.11%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5366 53.66%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9443 94.43%
Skin irritation - 0.7057 70.57%
Skin corrosion - 0.9139 91.39%
Ames mutagenesis - 0.6453 64.53%
Human Ether-a-go-go-Related Gene inhibition + 0.8086 80.86%
Micronuclear + 0.5100 51.00%
Hepatotoxicity + 0.6730 67.30%
skin sensitisation - 0.8231 82.31%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.6417 64.17%
Acute Oral Toxicity (c) III 0.6308 63.08%
Estrogen receptor binding + 0.7687 76.87%
Androgen receptor binding + 0.7225 72.25%
Thyroid receptor binding + 0.5322 53.22%
Glucocorticoid receptor binding + 0.8647 86.47%
Aromatase binding + 0.7448 74.48%
PPAR gamma + 0.6414 64.14%
Honey bee toxicity - 0.6712 67.12%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9343 93.43%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.99% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.45% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.78% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.67% 91.11%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 94.18% 89.05%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.85% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.99% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.94% 99.23%
CHEMBL255 P29275 Adenosine A2b receptor 89.72% 98.59%
CHEMBL1937 Q92769 Histone deacetylase 2 88.97% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.11% 100.00%
CHEMBL4072 P07858 Cathepsin B 87.18% 93.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.11% 85.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.45% 93.04%
CHEMBL340 P08684 Cytochrome P450 3A4 85.41% 91.19%
CHEMBL2581 P07339 Cathepsin D 85.07% 98.95%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 85.06% 90.93%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 84.98% 86.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.73% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.64% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.29% 89.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 83.76% 85.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.69% 94.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.59% 94.08%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.50% 94.80%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 82.34% 88.84%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.56% 95.89%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.51% 94.62%

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 album
Veratrum lobelianum

Cross-Links

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PubChem 3032629
LOTUS LTS0139717
wikiData Q27284088