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12-Hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.020,28.022,27]hentriaconta-1(17),10,18(30),19,26,28-hexaen-9-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 c52c45e8-fa2e-441c-afc5-38313b96aa52
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.020,28.022,27]hentriaconta-1(17),10,18(30),19,26,28-hexaen-9-one
SMILES (Canonical) CC1(C=C2C(CC3=CC4=C(C=C32)NC5=C4CC6C5(C7(CCC8C(=CC(=O)C(O8)C(C)(C)O)C7(CC6)O)C)C)C(O1)(C)C)C
SMILES (Isomeric) CC1(C=C2C(CC3=CC4=C(C=C32)NC5=C4CC6C5(C7(CCC8C(=CC(=O)C(O8)C(C)(C)O)C7(CC6)O)C)C)C(O1)(C)C)C
InChI InChI=1S/C37H47NO5/c1-32(2)18-24-21-16-27-22(13-19(21)14-25(24)34(5,6)43-32)23-15-20-9-12-37(41)26-17-28(39)31(33(3,4)40)42-29(26)10-11-35(37,7)36(20,8)30(23)38-27/h13,16-18,20,25,29,31,38,40-41H,9-12,14-15H2,1-8H3
InChI Key JNCCSFRDVVNJKT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H47NO5
Molecular Weight 585.80 g/mol
Exact Mass 585.34542360 g/mol
Topological Polar Surface Area (TPSA) 91.80 Ų
XlogP 4.50
Atomic LogP (AlogP) 6.10
H-Bond Acceptor 5
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)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.020,28.022,27]hentriaconta-1(17),10,18(30),19,26,28-hexaen-9-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9944 99.44%
Caco-2 - 0.7964 79.64%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5652 56.52%
OATP2B1 inhibitior - 0.7099 70.99%
OATP1B1 inhibitior + 0.8499 84.99%
OATP1B3 inhibitior + 0.9375 93.75%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7571 75.71%
BSEP inhibitior + 0.9757 97.57%
P-glycoprotein inhibitior + 0.7873 78.73%
P-glycoprotein substrate + 0.7008 70.08%
CYP3A4 substrate + 0.7186 71.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8701 87.01%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.9070 90.70%
CYP2C19 inhibition - 0.9025 90.25%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition + 0.9106 91.06%
CYP2C8 inhibition + 0.6597 65.97%
CYP inhibitory promiscuity - 0.6863 68.63%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4773 47.73%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9265 92.65%
Skin irritation - 0.6857 68.57%
Skin corrosion - 0.9265 92.65%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4586 45.86%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.5324 53.24%
skin sensitisation - 0.7958 79.58%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.4787 47.87%
Acute Oral Toxicity (c) III 0.5447 54.47%
Estrogen receptor binding + 0.7774 77.74%
Androgen receptor binding + 0.7625 76.25%
Thyroid receptor binding + 0.6052 60.52%
Glucocorticoid receptor binding + 0.8038 80.38%
Aromatase binding + 0.7516 75.16%
PPAR gamma + 0.7205 72.05%
Honey bee toxicity - 0.7751 77.51%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9786 97.86%

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 98.64% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.88% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.90% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.86% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.13% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 94.07% 91.49%
CHEMBL2581 P07339 Cathepsin D 92.89% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.32% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.11% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.96% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 91.46% 93.04%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.23% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.17% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.60% 93.99%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.85% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 88.67% 94.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.87% 96.77%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.80% 97.28%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.61% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.32% 94.00%
CHEMBL1902 P62942 FK506-binding protein 1A 86.97% 97.05%
CHEMBL213 P08588 Beta-1 adrenergic receptor 86.25% 95.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.54% 94.80%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.92% 86.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.11% 95.71%
CHEMBL220 P22303 Acetylcholinesterase 81.50% 94.45%
CHEMBL4530 P00488 Coagulation factor XIII 81.27% 96.00%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 80.99% 90.95%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.93% 96.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.13% 93.40%

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 73088141
LOTUS LTS0113488
wikiData Q104169693