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28-(3,3-Dimethyloxiran-2-yl)-22-hydroxy-1,10,10,12,12,30,30,36-octamethyl-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31]hexatriaconta-2(17),4(16),5,7(15)-tetraen-8-one

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 0fa84bfd-8923-4dc4-9d7a-27ed5a194fd7
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 28-(3,3-dimethyloxiran-2-yl)-22-hydroxy-1,10,10,12,12,30,30,36-octamethyl-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31]hexatriaconta-2(17),4(16),5,7(15)-tetraen-8-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H55NO8/c1-35(2)23-18-21-20(28(44)27(23)36(3,4)51-35)11-12-24-26(21)22-17-19-13-16-41(45)39(9,40(19,10)30(22)43-24)15-14-25-42(41)32(49-42)29-31(46-25)37(5,6)50-34(47-29)33-38(7,8)48-33/h11-12,19,23,25,27,29,31-34,43,45H,13-18H2,1-10H3
InChI Key PXJKIAMLVLKXQP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H55NO8
Molecular Weight 701.90 g/mol
Exact Mass 701.39276771 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 6.08
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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81771-20-2

2D Structure

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2D Structure of 28-(3,3-Dimethyloxiran-2-yl)-22-hydroxy-1,10,10,12,12,30,30,36-octamethyl-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31]hexatriaconta-2(17),4(16),5,7(15)-tetraen-8-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9757 97.57%
Caco-2 - 0.8234 82.34%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5266 52.66%
OATP2B1 inhibitior - 0.8577 85.77%
OATP1B1 inhibitior + 0.8298 82.98%
OATP1B3 inhibitior + 0.8714 87.14%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7858 78.58%
BSEP inhibitior + 0.9886 98.86%
P-glycoprotein inhibitior + 0.7769 77.69%
P-glycoprotein substrate + 0.7183 71.83%
CYP3A4 substrate + 0.7305 73.05%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8528 85.28%
CYP3A4 inhibition - 0.6584 65.84%
CYP2C9 inhibition - 0.8569 85.69%
CYP2C19 inhibition - 0.8184 81.84%
CYP2D6 inhibition - 0.9224 92.24%
CYP1A2 inhibition - 0.5903 59.03%
CYP2C8 inhibition + 0.7052 70.52%
CYP inhibitory promiscuity - 0.8599 85.99%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5655 56.55%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9131 91.31%
Skin irritation - 0.7525 75.25%
Skin corrosion - 0.9264 92.64%
Ames mutagenesis + 0.5666 56.66%
Human Ether-a-go-go-Related Gene inhibition - 0.4148 41.48%
Micronuclear - 0.5000 50.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8397 83.97%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.8209 82.09%
Acute Oral Toxicity (c) III 0.5306 53.06%
Estrogen receptor binding + 0.7577 75.77%
Androgen receptor binding + 0.7661 76.61%
Thyroid receptor binding + 0.5721 57.21%
Glucocorticoid receptor binding + 0.7852 78.52%
Aromatase binding + 0.7206 72.06%
PPAR gamma + 0.7256 72.56%
Honey bee toxicity - 0.7924 79.24%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.9703 97.03%

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
CHEMBL1951 P21397 Monoamine oxidase A 98.67% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.88% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.51% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.43% 89.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 93.90% 93.04%
CHEMBL2581 P07339 Cathepsin D 93.83% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.31% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.89% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 91.47% 94.75%
CHEMBL1902 P62942 FK506-binding protein 1A 90.83% 97.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.53% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.23% 95.89%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.15% 89.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.52% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.77% 97.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.64% 93.40%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.12% 88.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.69% 86.33%
CHEMBL233 P35372 Mu opioid receptor 81.26% 97.93%
CHEMBL2039 P27338 Monoamine oxidase B 80.75% 92.51%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.38% 94.45%
CHEMBL4302 P08183 P-glycoprotein 1 80.27% 92.98%

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 73000750
LOTUS LTS0016502
wikiData Q104195512