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Smtp-10L

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 67a01dfe-9c8f-4235-92f5-13a504bf7e26
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Isoleucine and derivatives
IUPAC Name (2S,3S)-2-[(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-methylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H41NO6/c1-7-19(5)25(28(34)35)30-16-22-20(27(30)33)14-23(31)21-15-24(32)29(6,36-26(21)22)13-9-12-18(4)11-8-10-17(2)3/h10,12,14,19,24-25,31-32H,7-9,11,13,15-16H2,1-6H3,(H,34,35)/t19-,24-,25-,29-/m0/s1
InChI Key ZMMDWWSCDTXNTN-RSCVVWNVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H41NO6
Molecular Weight 499.60 g/mol
Exact Mass 499.29338803 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 5.37
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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(2S,3S)-2-[(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-methylpentanoic acid
(2S,3S)-2-((2S,3S)-2-(4,8-Dimethylnona-3,7-dien-1-yl)-3,5-dihydroxy-2-methyl-7-oxo-2H,3H,4H,7H,8H,9H-pyrano(2,3-e)isoindol-8-yl)-3-methylpentanoate
(2S,3S)-2-((2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano(2,3-e)isoindol-8-yl)-3-methylpentanoic acid
(2S,3S)-2-[(2S,3S)-2-(4,8-Dimethylnona-3,7-dien-1-yl)-3,5-dihydroxy-2-methyl-7-oxo-2H,3H,4H,7H,8H,9H-pyrano[2,3-e]isoindol-8-yl]-3-methylpentanoate
RefChem:183424
CHEBI:199066

2D Structure

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2D Structure of Smtp-10L

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9192 91.92%
Caco-2 - 0.7037 70.37%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6758 67.58%
OATP2B1 inhibitior - 0.8569 85.69%
OATP1B1 inhibitior + 0.8170 81.70%
OATP1B3 inhibitior + 0.9155 91.55%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9322 93.22%
P-glycoprotein inhibitior + 0.6732 67.32%
P-glycoprotein substrate + 0.5586 55.86%
CYP3A4 substrate + 0.6511 65.11%
CYP2C9 substrate - 0.7936 79.36%
CYP2D6 substrate - 0.8433 84.33%
CYP3A4 inhibition - 0.6925 69.25%
CYP2C9 inhibition - 0.8183 81.83%
CYP2C19 inhibition - 0.7552 75.52%
CYP2D6 inhibition - 0.9211 92.11%
CYP1A2 inhibition - 0.7638 76.38%
CYP2C8 inhibition + 0.5277 52.77%
CYP inhibitory promiscuity - 0.8022 80.22%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4438 44.38%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9340 93.40%
Skin irritation - 0.7638 76.38%
Skin corrosion - 0.9253 92.53%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4749 47.49%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.5448 54.48%
skin sensitisation - 0.8495 84.95%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7152 71.52%
Acute Oral Toxicity (c) III 0.6380 63.80%
Estrogen receptor binding + 0.6694 66.94%
Androgen receptor binding + 0.5879 58.79%
Thyroid receptor binding - 0.5588 55.88%
Glucocorticoid receptor binding + 0.6971 69.71%
Aromatase binding + 0.6922 69.22%
PPAR gamma + 0.5979 59.79%
Honey bee toxicity - 0.7794 77.94%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9900 99.00%

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 99.06% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.81% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.11% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.76% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.28% 96.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.77% 93.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.32% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.55% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 90.21% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.06% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.02% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.58% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.88% 99.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.16% 97.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.81% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.86% 97.25%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.54% 89.50%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.84% 92.08%
CHEMBL340 P08684 Cytochrome P450 3A4 81.75% 91.19%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.15% 96.77%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.11% 90.24%

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 139583590
LOTUS LTS0039540
wikiData Q75064227