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Hydroxymycotrienin B

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 fb956842-87e7-4b58-8259-2b2e2c9750c8
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name [(8E,10E,16Z)-13,24-dihydroxy-5-methoxy-14,16-dimethyl-3,21,22-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24)-hexaen-15-yl] 2-(cyclohexanecarbonylamino)propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H48N2O9/c1-22-14-13-18-27-32(42)28(21-30(40)33(27)43)38-31(41)20-26(46-4)17-11-6-5-7-12-19-29(39)23(2)34(22)47-36(45)24(3)37-35(44)25-15-9-8-10-16-25/h5-7,11-12,14,17,21,23-26,29,34,39,42H,8-10,13,15-16,18-20H2,1-4H3,(H,37,44)(H,38,41)/b6-5+,12-7+,17-11?,22-14-
InChI Key GGZCXNDCJRHBKJ-IGFODWNLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H48N2O9
Molecular Weight 652.80 g/mol
Exact Mass 652.33598111 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 4.15
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Hydroxymycotrienin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7933 79.33%
Caco-2 - 0.8555 85.55%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7661 76.61%
OATP2B1 inhibitior + 0.5777 57.77%
OATP1B1 inhibitior + 0.8496 84.96%
OATP1B3 inhibitior + 0.9241 92.41%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7322 73.22%
BSEP inhibitior + 0.9066 90.66%
P-glycoprotein inhibitior + 0.8047 80.47%
P-glycoprotein substrate + 0.7644 76.44%
CYP3A4 substrate + 0.7393 73.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8837 88.37%
CYP3A4 inhibition - 0.8563 85.63%
CYP2C9 inhibition - 0.8577 85.77%
CYP2C19 inhibition - 0.8556 85.56%
CYP2D6 inhibition - 0.9192 91.92%
CYP1A2 inhibition - 0.8739 87.39%
CYP2C8 inhibition + 0.6431 64.31%
CYP inhibitory promiscuity - 0.9540 95.40%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5559 55.59%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9430 94.30%
Skin irritation - 0.7447 74.47%
Skin corrosion - 0.9361 93.61%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7350 73.50%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8759 87.59%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8762 87.62%
Acute Oral Toxicity (c) III 0.5979 59.79%
Estrogen receptor binding + 0.8003 80.03%
Androgen receptor binding + 0.8118 81.18%
Thyroid receptor binding + 0.5440 54.40%
Glucocorticoid receptor binding + 0.7968 79.68%
Aromatase binding + 0.5959 59.59%
PPAR gamma + 0.7379 73.79%
Honey bee toxicity - 0.6817 68.17%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.7922 79.22%

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 99.04% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 98.28% 89.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.88% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.11% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 94.82% 93.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.45% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.97% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.83% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 93.03% 91.19%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.46% 90.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.32% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.17% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.58% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.01% 90.71%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.79% 95.71%
CHEMBL2535 P11166 Glucose transporter 87.23% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.98% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.92% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.50% 99.23%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.25% 96.90%
CHEMBL1937 Q92769 Histone deacetylase 2 86.01% 94.75%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 85.91% 97.47%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 85.70% 88.84%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.56% 94.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.97% 96.47%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.64% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.99% 89.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.93% 92.88%
CHEMBL5255 O00206 Toll-like receptor 4 82.84% 92.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.37% 93.04%
CHEMBL325 Q13547 Histone deacetylase 1 81.43% 95.92%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.37% 96.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.74% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.22% 91.07%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.08% 94.00%

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 139583958
LOTUS LTS0152037
wikiData Q75069795