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Mycotrienin I

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 2b047e28-faf7-40ba-8b35-a007e6742655
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name [(5R,6E,8E,10E,13S,14R,15R,16Z)-15-hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl] (2R)-2-(cyclohexanecarbonylamino)propanoate
SMILES (Canonical) CC1C(CC=CC=CC=CC(CC(=O)NC2=CC(=O)C=C(C2=O)CCC=C(C1O)C)OC)OC(=O)C(C)NC(=O)C3CCCCC3
SMILES (Isomeric) C[C@H]1[C@H](C/C=C/C=C/C=C/[C@@H](CC(=O)NC2=CC(=O)C=C(C2=O)CC/C=C(\[C@@H]1O)/C)OC)OC(=O)[C@@H](C)NC(=O)C3CCCCC3
InChI InChI=1S/C36H48N2O8/c1-23-14-13-17-27-20-28(39)21-30(34(27)42)38-32(40)22-29(45-4)18-11-6-5-7-12-19-31(24(2)33(23)41)46-36(44)25(3)37-35(43)26-15-9-8-10-16-26/h5-7,11-12,14,18,20-21,24-26,29,31,33,41H,8-10,13,15-17,19,22H2,1-4H3,(H,37,43)(H,38,40)/b6-5+,12-7+,18-11+,23-14-/t24-,25+,29-,31-,33-/m0/s1
InChI Key WWUVMHRJRCRFSL-UOZMSBJPSA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C36H48N2O8
Molecular Weight 636.80 g/mol
Exact Mass 636.34106649 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.26
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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Mycotrienin I
CHEBI:29516
82189-03-5
Q27110112

2D Structure

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2D Structure of Mycotrienin I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9225 92.25%
Caco-2 - 0.8142 81.42%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7871 78.71%
OATP2B1 inhibitior - 0.7023 70.23%
OATP1B1 inhibitior + 0.8379 83.79%
OATP1B3 inhibitior + 0.9204 92.04%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6572 65.72%
BSEP inhibitior + 0.8916 89.16%
P-glycoprotein inhibitior + 0.8157 81.57%
P-glycoprotein substrate + 0.7513 75.13%
CYP3A4 substrate + 0.7236 72.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8888 88.88%
CYP3A4 inhibition - 0.8203 82.03%
CYP2C9 inhibition - 0.8388 83.88%
CYP2C19 inhibition - 0.8341 83.41%
CYP2D6 inhibition - 0.9206 92.06%
CYP1A2 inhibition - 0.8561 85.61%
CYP2C8 inhibition + 0.6810 68.10%
CYP inhibitory promiscuity - 0.8874 88.74%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5613 56.13%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9395 93.95%
Skin irritation - 0.7500 75.00%
Skin corrosion - 0.9405 94.05%
Ames mutagenesis - 0.6354 63.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7840 78.40%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.6052 60.52%
skin sensitisation - 0.8863 88.63%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6899 68.99%
Acute Oral Toxicity (c) III 0.5902 59.02%
Estrogen receptor binding + 0.7903 79.03%
Androgen receptor binding + 0.7953 79.53%
Thyroid receptor binding + 0.5156 51.56%
Glucocorticoid receptor binding + 0.7973 79.73%
Aromatase binding - 0.4833 48.33%
PPAR gamma + 0.7468 74.68%
Honey bee toxicity - 0.7197 71.97%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8143 81.43%

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
CHEMBL2581 P07339 Cathepsin D 98.59% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.25% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 97.05% 89.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.81% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.66% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.31% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 94.04% 93.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.98% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 92.83% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.83% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.09% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.34% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.06% 96.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.56% 95.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.25% 96.47%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.96% 82.69%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.57% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.47% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.85% 90.08%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.17% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.02% 100.00%
CHEMBL2535 P11166 Glucose transporter 82.80% 98.75%
CHEMBL5255 O00206 Toll-like receptor 4 82.47% 92.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.26% 96.90%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.15% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.74% 89.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.59% 95.50%

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 5282069
LOTUS LTS0015521
wikiData Q27110112