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1-Hydroxy-15,23,27-trimethyl-12-[1-(2,3,4-trihydroxycyclohexyl)propan-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosa-16,20-diene-2,3,10,22-tetrone

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 30598805-f53b-4769-9747-face649f4213
Taxonomy Phenylpropanoids and polyketides > Macrolide lactams
IUPAC Name 1-hydroxy-15,23,27-trimethyl-12-[1-(2,3,4-trihydroxycyclohexyl)propan-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosa-16,20-diene-2,3,10,22-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H57NO10/c1-22-11-7-5-6-8-13-28(39)25(4)31-19-15-24(3)37(46,48-31)34(43)35(44)38-20-10-9-12-27(38)36(45)47-30(18-14-22)23(2)21-26-16-17-29(40)33(42)32(26)41/h7-8,11,13,22-27,29-33,40-42,46H,5-6,9-10,12,14-21H2,1-4H3
InChI Key PSAJCYLXNSDJCJ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H57NO10
Molecular Weight 675.80 g/mol
Exact Mass 675.39824702 g/mol
Topological Polar Surface Area (TPSA) 171.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 3.40
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-Hydroxy-15,23,27-trimethyl-12-[1-(2,3,4-trihydroxycyclohexyl)propan-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosa-16,20-diene-2,3,10,22-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9239 92.39%
Caco-2 - 0.8483 84.83%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6021 60.21%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8543 85.43%
OATP1B3 inhibitior + 0.9087 90.87%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9331 93.31%
P-glycoprotein inhibitior + 0.7282 72.82%
P-glycoprotein substrate + 0.7536 75.36%
CYP3A4 substrate + 0.7009 70.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8939 89.39%
CYP3A4 inhibition - 0.9055 90.55%
CYP2C9 inhibition - 0.9225 92.25%
CYP2C19 inhibition - 0.8969 89.69%
CYP2D6 inhibition - 0.9571 95.71%
CYP1A2 inhibition - 0.9406 94.06%
CYP2C8 inhibition + 0.5155 51.55%
CYP inhibitory promiscuity - 0.9885 98.85%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5256 52.56%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9354 93.54%
Skin irritation - 0.7543 75.43%
Skin corrosion - 0.9333 93.33%
Ames mutagenesis - 0.5453 54.53%
Human Ether-a-go-go-Related Gene inhibition + 0.7134 71.34%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5834 58.34%
skin sensitisation - 0.8767 87.67%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity + 0.5069 50.69%
Acute Oral Toxicity (c) III 0.6209 62.09%
Estrogen receptor binding + 0.8442 84.42%
Androgen receptor binding + 0.7291 72.91%
Thyroid receptor binding - 0.5279 52.79%
Glucocorticoid receptor binding + 0.6906 69.06%
Aromatase binding + 0.5224 52.24%
PPAR gamma + 0.6574 65.74%
Honey bee toxicity - 0.7482 74.82%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.7601 76.01%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.51% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.32% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.91% 98.95%
CHEMBL1902 P62942 FK506-binding protein 1A 96.85% 97.05%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.80% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.67% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.73% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.52% 89.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.78% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.76% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.64% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.37% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.76% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.29% 99.23%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.35% 90.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.30% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.79% 98.75%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.24% 92.78%
CHEMBL4208 P20618 Proteasome component C5 82.02% 90.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.46% 96.90%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.31% 90.71%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.82% 93.40%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.82% 98.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.81% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.53% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.21% 86.33%

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 72759721
LOTUS LTS0153417
wikiData Q104195337