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Phorboxazole 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 8beb1f2d-9ab8-412b-93f4-d9751cd7b30e
Taxonomy Organoheterocyclic compounds > Azoles > Oxazoles > 2,4-disubstituted oxazoles
IUPAC Name (1R,6Z,11R,12R,16E,19S,23R,25S,27R,31R)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H71BrN2O13/c1-31(16-17-38(61-6)12-10-18-54)21-44(58)47-26-42(62-7)27-53(60,69-47)28-49-55-36(29-63-49)22-33(3)51-35(5)52-34(4)45(67-51)13-9-14-48-56-43(30-64-48)46-24-37(57)23-41(66-46)25-40-20-32(2)19-39(65-40)11-8-15-50(59)68-52/h8-10,14-18,21-22,29-30,34-35,37-42,44-47,51-52,57-58,60H,2,11-13,19-20,23-28H2,1,3-7H3/b14-9-,15-8+,17-16+,18-10+,31-21+,33-22+/t34-,35+,37-,38-,39+,40-,41+,42-,44-,45?,46-,47-,51+,52?,53+/m1/s1
InChI Key RIMCCZQKPGAGSV-ORDOQVNCSA-N
Popularity 48 references in papers

Physical and Chemical Properties

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Molecular Formula C53H71BrN2O13
Molecular Weight 1024.00 g/mol
Exact Mass 1022.41395 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 7.40
Atomic LogP (AlogP) 8.76
H-Bond Acceptor 15
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

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165883-76-1
RefChem:173478
(1S,6E,9S,11S,12S,13R,16Z,19R,23S,25R,27S,31R)-11-((E)-1-(2-((6-((2E,4E,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl)-2-hydroxy-4-methoxyoxan-2-yl)methyl)-1,3-oxazol-4-yl)prop-1-en-2-yl)-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo(23.3.1.12,5.19,13.119,23)dotriaconta-2,5(32),6,16-tetraen-15-one
(1R,6E,9R,11R,12R,13S,16Z,19S,23R,25S,27R,31S)-11-((E)-1-(2-(((1R,3S,5R)-3-((1S,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl)-1-hydroxy-5-methoxycyclohexyl)methyl)-1,3-oxazol-4-yl)prop-1-en-2-yl)-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo(23.3.1.12,5.19,13.119,23)dotriaconta-2,5(32),6,16-tetraen-15-one
(1R,6E,9R,11R,12R,13S,16Z,19S,23R,25S,27R,31S)-11-((E)-1-(2-(((2S,4R)-6-((1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl)-2-hydroxy-4-methoxyoxan-2-yl)methyl)-1,3-oxazol-4-yl)prop-1-en-2-yl)-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo(23.3.1.12,5.19,13.119,23)dotriaconta-2,5(32),6,16-tetraen-15-one
(1R,6Z,11R,12R,16E,19S,23R,25S,27R,31R)-11-((E)-1-(2-(((2S,4R,6R)-6-((1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl)-2-hydroxy-4-methoxyoxan-2-yl)methyl)-1,3-oxazol-4-yl)prop-1-en-2-yl)-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo(23.3.1.12,5.19,13.119,23)dotriaconta-2,5(32),6,16-tetraen-15-one

2D Structure

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2D Structure of Phorboxazole A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9210 92.10%
Caco-2 - 0.8577 85.77%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4222 42.22%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8077 80.77%
OATP1B3 inhibitior + 0.9192 91.92%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9836 98.36%
P-glycoprotein inhibitior + 0.7505 75.05%
P-glycoprotein substrate + 0.8289 82.89%
CYP3A4 substrate + 0.7502 75.02%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8770 87.70%
CYP3A4 inhibition - 0.7004 70.04%
CYP2C9 inhibition - 0.8117 81.17%
CYP2C19 inhibition - 0.7578 75.78%
CYP2D6 inhibition - 0.8878 88.78%
CYP1A2 inhibition - 0.7546 75.46%
CYP2C8 inhibition + 0.8445 84.45%
CYP inhibitory promiscuity - 0.5294 52.94%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9310 93.10%
Carcinogenicity (trinary) Non-required 0.4836 48.36%
Eye corrosion - 0.9847 98.47%
Eye irritation - 0.9023 90.23%
Skin irritation - 0.7681 76.81%
Skin corrosion - 0.9324 93.24%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8157 81.57%
Micronuclear + 0.7059 70.59%
Hepatotoxicity + 0.6043 60.43%
skin sensitisation - 0.8310 83.10%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.5680 56.80%
Acute Oral Toxicity (c) III 0.4901 49.01%
Estrogen receptor binding + 0.8006 80.06%
Androgen receptor binding + 0.7355 73.55%
Thyroid receptor binding + 0.6685 66.85%
Glucocorticoid receptor binding + 0.7744 77.44%
Aromatase binding + 0.5512 55.12%
PPAR gamma + 0.8008 80.08%
Honey bee toxicity - 0.6097 60.97%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8987 89.87%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.64% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.16% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.95% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.60% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.06% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.68% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.50% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.07% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 90.99% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.72% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.21% 94.00%
CHEMBL2581 P07339 Cathepsin D 88.96% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.99% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.27% 95.89%
CHEMBL4072 P07858 Cathepsin B 84.74% 93.67%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.16% 100.00%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 81.09% 88.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.68% 95.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.50% 90.08%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.23% 96.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.22% 96.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.10% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.06% 93.10%

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 6444186
LOTUS LTS0002899
wikiData Q105236970