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Tumonoic acid A

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 c02a139b-87be-4dbf-9bf3-cc70ff712d8a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Proline and derivatives
IUPAC Name (2S)-1-[(E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C19H33NO4/c1-4-5-6-7-8-9-11-14(2)17(21)15(3)18(22)20-13-10-12-16(20)19(23)24/h11,15-17,21H,4-10,12-13H2,1-3H3,(H,23,24)/b14-11+/t15-,16+,17-/m1/s1
InChI Key JFFANXXIOVCBBG-PYIPWEHNSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C19H33NO4
Molecular Weight 339.50 g/mol
Exact Mass 339.24095853 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 4.00
Atomic LogP (AlogP) 3.37
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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CHEBI:69207
CHEMBL496458
SCHEMBL16431230
Q27137546
(2S)-1-[(E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carboxylic acid

2D Structure

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2D Structure of Tumonoic acid A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8237 82.37%
Caco-2 + 0.6626 66.26%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6854 68.54%
OATP2B1 inhibitior - 0.8585 85.85%
OATP1B1 inhibitior + 0.9044 90.44%
OATP1B3 inhibitior + 0.9254 92.54%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.7072 70.72%
P-glycoprotein inhibitior - 0.8047 80.47%
P-glycoprotein substrate - 0.6193 61.93%
CYP3A4 substrate + 0.5245 52.45%
CYP2C9 substrate + 0.5528 55.28%
CYP2D6 substrate - 0.8560 85.60%
CYP3A4 inhibition - 0.8978 89.78%
CYP2C9 inhibition - 0.8415 84.15%
CYP2C19 inhibition - 0.7881 78.81%
CYP2D6 inhibition - 0.8930 89.30%
CYP1A2 inhibition - 0.7520 75.20%
CYP2C8 inhibition - 0.8733 87.33%
CYP inhibitory promiscuity - 0.8100 81.00%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5606 56.06%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9363 93.63%
Skin irritation - 0.7831 78.31%
Skin corrosion - 0.9347 93.47%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4366 43.66%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.6417 64.17%
skin sensitisation - 0.8785 87.85%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.5333 53.33%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.8062 80.62%
Acute Oral Toxicity (c) III 0.6624 66.24%
Estrogen receptor binding + 0.6406 64.06%
Androgen receptor binding - 0.5859 58.59%
Thyroid receptor binding - 0.5167 51.67%
Glucocorticoid receptor binding + 0.6804 68.04%
Aromatase binding - 0.6027 60.27%
PPAR gamma + 0.5535 55.35%
Honey bee toxicity - 0.9691 96.91%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5449 54.49%
Fish aquatic toxicity + 0.9664 96.64%

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
CHEMBL2581 P07339 Cathepsin D 98.96% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.44% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.85% 96.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.98% 92.86%
CHEMBL230 P35354 Cyclooxygenase-2 94.23% 89.63%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.37% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.26% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.47% 93.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 91.41% 98.33%
CHEMBL321 P14780 Matrix metalloproteinase 9 90.12% 92.12%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.82% 100.00%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 89.80% 97.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.33% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.32% 99.17%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.40% 99.18%
CHEMBL2514 O95665 Neurotensin receptor 2 88.34% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 87.93% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.69% 94.45%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.80% 94.66%
CHEMBL340 P08684 Cytochrome P450 3A4 86.61% 91.19%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 86.18% 91.81%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.53% 90.71%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 84.31% 92.86%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 84.29% 97.64%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.28% 90.24%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.15% 93.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.55% 94.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.52% 97.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.51% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.22% 95.89%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.01% 96.00%
CHEMBL237 P41145 Kappa opioid receptor 81.92% 98.10%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.91% 95.50%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 81.52% 98.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.76% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 80.66% 92.50%

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.
There are no matching plants.

Cross-Links

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PubChem 10854587
LOTUS LTS0153460
wikiData Q27137546