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Hydroxymycotrienin 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 90428cef-d064-46bd-be15-9bb142fe1b34
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name [(8E,10E,16Z)-15-hydroxy-5-methoxy-14-methyl-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)
SMILES (Isomeric)
InChI InChI=1S/C35H46N2O8/c1-23-30(39)18-13-12-16-26-20-27(38)21-29(33(26)41)37-32(40)22-28(44-3)17-10-5-4-6-11-19-31(23)45-35(43)24(2)36-34(42)25-14-8-7-9-15-25/h4-6,10-11,13,17-18,20-21,23-25,28,30-31,39H,7-9,12,14-16,19,22H2,1-3H3,(H,36,42)(H,37,40)/b5-4+,11-6+,17-10?,18-13-/t23?,24-,28?,30?,31?/m1/s1
InChI Key TZUOLVRFZJPGRC-CJUNPOOESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H46N2O8
Molecular Weight 622.70 g/mol
Exact Mass 622.32541643 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 3.87
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Hydroxymycotrienin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9451 94.51%
Caco-2 - 0.8062 80.62%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7951 79.51%
OATP2B1 inhibitior - 0.5615 56.15%
OATP1B1 inhibitior + 0.8377 83.77%
OATP1B3 inhibitior + 0.9252 92.52%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7072 70.72%
BSEP inhibitior + 0.9132 91.32%
P-glycoprotein inhibitior + 0.8256 82.56%
P-glycoprotein substrate + 0.7236 72.36%
CYP3A4 substrate + 0.7172 71.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8888 88.88%
CYP3A4 inhibition - 0.8236 82.36%
CYP2C9 inhibition - 0.8699 86.99%
CYP2C19 inhibition - 0.8178 81.78%
CYP2D6 inhibition - 0.9167 91.67%
CYP1A2 inhibition - 0.8768 87.68%
CYP2C8 inhibition + 0.6373 63.73%
CYP inhibitory promiscuity - 0.8933 89.33%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5717 57.17%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9401 94.01%
Skin irritation - 0.7606 76.06%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8295 82.95%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5126 51.26%
skin sensitisation - 0.8902 89.02%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7509 75.09%
Acute Oral Toxicity (c) III 0.5869 58.69%
Estrogen receptor binding + 0.7492 74.92%
Androgen receptor binding + 0.7693 76.93%
Thyroid receptor binding - 0.4940 49.40%
Glucocorticoid receptor binding + 0.7714 77.14%
Aromatase binding - 0.5546 55.46%
PPAR gamma + 0.7039 70.39%
Honey bee toxicity - 0.7076 70.76%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.7919 79.19%

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 98.93% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.58% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.66% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.57% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.58% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.01% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.80% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.95% 93.03%
CHEMBL230 P35354 Cyclooxygenase-2 91.88% 89.63%
CHEMBL340 P08684 Cytochrome P450 3A4 91.51% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.31% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.29% 93.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.92% 82.69%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.59% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.64% 85.14%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.36% 92.88%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.76% 95.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.22% 90.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.68% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.48% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.35% 99.23%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 83.47% 95.27%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.85% 96.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.58% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.09% 96.90%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.57% 97.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.48% 89.50%
CHEMBL5255 O00206 Toll-like receptor 4 81.40% 92.50%
CHEMBL2535 P11166 Glucose transporter 80.92% 98.75%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.37% 94.33%

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 139587614
LOTUS LTS0093662
wikiData Q77570379