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12-Hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),10,18(30),19(27),28-pentaene-9,26-dione

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 05cc4e2d-da94-4729-af19-28b3ca8e2ca6
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),10,18(30),19(27),28-pentaene-9,26-dione
SMILES (Canonical) CC1(C2CC3=C(C=CC4=C3C5=C(N4)C6(C(C5)CCC7(C6(CCC8C7=CC(=O)C(O8)C(C)(C)O)C)O)C)C(=O)C2C(O1)(C)C)C
SMILES (Isomeric) CC1(C2CC3=C(C=CC4=C3C5=C(N4)C6(C(C5)CCC7(C6(CCC8C7=CC(=O)C(O8)C(C)(C)O)C)O)C)C(=O)C2C(O1)(C)C)C
InChI InChI=1S/C37H47NO6/c1-32(2,41)31-25(39)17-22-26(43-31)12-13-35(7)36(8)18(11-14-37(22,35)42)15-21-27-20-16-23-28(34(5,6)44-33(23,3)4)29(40)19(20)9-10-24(27)38-30(21)36/h9-10,17-18,23,26,28,31,38,41-42H,11-16H2,1-8H3
InChI Key ZJPLUANLVMEQNI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H47NO6
Molecular Weight 601.80 g/mol
Exact Mass 601.34033822 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 5.52
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 12-Hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),10,18(30),19(27),28-pentaene-9,26-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9924 99.24%
Caco-2 - 0.7910 79.10%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5529 55.29%
OATP2B1 inhibitior - 0.7093 70.93%
OATP1B1 inhibitior + 0.8419 84.19%
OATP1B3 inhibitior + 0.9241 92.41%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6821 68.21%
BSEP inhibitior + 0.9812 98.12%
P-glycoprotein inhibitior + 0.7834 78.34%
P-glycoprotein substrate + 0.6595 65.95%
CYP3A4 substrate + 0.7261 72.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8676 86.76%
CYP3A4 inhibition - 0.7595 75.95%
CYP2C9 inhibition - 0.8765 87.65%
CYP2C19 inhibition - 0.8920 89.20%
CYP2D6 inhibition - 0.9191 91.91%
CYP1A2 inhibition + 0.8771 87.71%
CYP2C8 inhibition + 0.7307 73.07%
CYP inhibitory promiscuity - 0.7650 76.50%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.4541 45.41%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9218 92.18%
Skin irritation - 0.6869 68.69%
Skin corrosion - 0.9211 92.11%
Ames mutagenesis + 0.5366 53.66%
Human Ether-a-go-go-Related Gene inhibition - 0.5345 53.45%
Micronuclear - 0.5600 56.00%
Hepatotoxicity - 0.5301 53.01%
skin sensitisation - 0.8076 80.76%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.7855 78.55%
Acute Oral Toxicity (c) III 0.5113 51.13%
Estrogen receptor binding + 0.7761 77.61%
Androgen receptor binding + 0.7639 76.39%
Thyroid receptor binding + 0.5927 59.27%
Glucocorticoid receptor binding + 0.7962 79.62%
Aromatase binding + 0.7306 73.06%
PPAR gamma + 0.6818 68.18%
Honey bee toxicity - 0.8079 80.79%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9844 98.44%

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 98.34% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.94% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.83% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.52% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.49% 95.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 93.27% 93.04%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.64% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.58% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.98% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.54% 97.09%
CHEMBL1902 P62942 FK506-binding protein 1A 90.40% 97.05%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.45% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.40% 99.23%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.64% 93.99%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.56% 89.34%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.77% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.54% 94.45%
CHEMBL220 P22303 Acetylcholinesterase 83.21% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.18% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 82.46% 91.49%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.70% 85.11%
CHEMBL2039 P27338 Monoamine oxidase B 81.42% 92.51%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 80.59% 85.94%

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.
Lolium perenne

Cross-Links

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PubChem 72471451
LOTUS LTS0204064
wikiData Q105378045