Ravynic acid

Details

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Internal ID 69b20fd6-e0f7-44fe-a7ad-1a26e257356f
Taxonomy Organoheterocyclic compounds > Pyrrolines
IUPAC Name (3Z)-3-[(2E,4E,8E)-1-hydroxy-4-methyldeca-2,4,8-trien-6-ynylidene]pyrrolidine-2,4-dione
SMILES (Canonical) CC=CC#CC=C(C)C=CC(=C1C(=O)CNC1=O)O
SMILES (Isomeric) C/C=C/C#C/C=C(\C)/C=C/C(=C/1\C(=O)CNC1=O)/O
InChI InChI=1S/C15H15NO3/c1-3-4-5-6-7-11(2)8-9-12(17)14-13(18)10-16-15(14)19/h3-4,7-9,17H,10H2,1-2H3,(H,16,19)/b4-3+,9-8+,11-7+,14-12-
InChI Key MZQBXEHXRQQBQP-NRHHSCOKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H15NO3
Molecular Weight 257.28 g/mol
Exact Mass 257.10519334 g/mol
Topological Polar Surface Area (TPSA) 66.40 Ų
XlogP 3.10
Atomic LogP (AlogP) 1.58
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Ravynic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9227 92.27%
Caco-2 - 0.5308 53.08%
Blood Brain Barrier + 0.5871 58.71%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7926 79.26%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9105 91.05%
OATP1B3 inhibitior + 0.9469 94.69%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.5567 55.67%
P-glycoprotein inhibitior - 0.9389 93.89%
P-glycoprotein substrate - 0.8044 80.44%
CYP3A4 substrate - 0.5189 51.89%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8913 89.13%
CYP3A4 inhibition - 0.9888 98.88%
CYP2C9 inhibition - 0.8612 86.12%
CYP2C19 inhibition - 0.8617 86.17%
CYP2D6 inhibition - 0.9295 92.95%
CYP1A2 inhibition - 0.8168 81.68%
CYP2C8 inhibition - 0.8726 87.26%
CYP inhibitory promiscuity - 0.9019 90.19%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8743 87.43%
Carcinogenicity (trinary) Non-required 0.5780 57.80%
Eye corrosion - 0.9728 97.28%
Eye irritation - 0.9230 92.30%
Skin irritation - 0.7736 77.36%
Skin corrosion - 0.9042 90.42%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6297 62.97%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.5429 54.29%
skin sensitisation - 0.8742 87.42%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.7030 70.30%
Acute Oral Toxicity (c) III 0.4822 48.22%
Estrogen receptor binding - 0.5712 57.12%
Androgen receptor binding - 0.5528 55.28%
Thyroid receptor binding + 0.5335 53.35%
Glucocorticoid receptor binding - 0.5500 55.00%
Aromatase binding + 0.5419 54.19%
PPAR gamma + 0.6985 69.85%
Honey bee toxicity - 0.8528 85.28%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity - 0.8961 89.61%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.53% 91.11%
CHEMBL2581 P07339 Cathepsin D 89.94% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.39% 89.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.55% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 86.46% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.73% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.66% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.20% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.59% 94.45%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 132596093
LOTUS LTS0101525
wikiData Q105175963