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26-Hydroxy-4,5,13,13,15,15,31,31-octamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8(20),9,11(16),18,27-hexaen-29-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 bc56effb-4a81-43f3-a641-a0886d5b3f97
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 26-hydroxy-4,5,13,13,15,15,31,31-octamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8(20),9,11(16),18,27-hexaen-29-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H45NO5/c1-31(2)18-24-21-16-26-22(13-19(21)14-25(24)32(3,4)42-31)23-15-20-9-10-36(40)28-17-27(39)30-33(5,6)43-37(28,41-30)12-11-34(36,7)35(20,8)29(23)38-26/h13,16-17,20,30,38,40H,9-12,14-15,18H2,1-8H3
InChI Key QYRAHJVRFPJIQW-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C37H45NO5
Molecular Weight 583.80 g/mol
Exact Mass 583.32977354 g/mol
Topological Polar Surface Area (TPSA) 80.80 Ų
XlogP 3.90
Atomic LogP (AlogP) 6.61
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 26-Hydroxy-4,5,13,13,15,15,31,31-octamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8(20),9,11(16),18,27-hexaen-29-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9887 98.87%
Caco-2 - 0.7620 76.20%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5130 51.30%
OATP2B1 inhibitior - 0.7119 71.19%
OATP1B1 inhibitior + 0.8216 82.16%
OATP1B3 inhibitior + 0.9158 91.58%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7821 78.21%
BSEP inhibitior + 0.9915 99.15%
P-glycoprotein inhibitior + 0.7798 77.98%
P-glycoprotein substrate + 0.6816 68.16%
CYP3A4 substrate + 0.7197 71.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8547 85.47%
CYP3A4 inhibition - 0.8437 84.37%
CYP2C9 inhibition - 0.8740 87.40%
CYP2C19 inhibition - 0.8786 87.86%
CYP2D6 inhibition - 0.9256 92.56%
CYP1A2 inhibition + 0.8027 80.27%
CYP2C8 inhibition + 0.6304 63.04%
CYP inhibitory promiscuity - 0.7642 76.42%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4686 46.86%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9087 90.87%
Skin irritation - 0.6809 68.09%
Skin corrosion - 0.9252 92.52%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5515 55.15%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.5842 58.42%
skin sensitisation - 0.8042 80.42%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.5559 55.59%
Acute Oral Toxicity (c) III 0.5451 54.51%
Estrogen receptor binding + 0.7575 75.75%
Androgen receptor binding + 0.7522 75.22%
Thyroid receptor binding + 0.6480 64.80%
Glucocorticoid receptor binding + 0.7972 79.72%
Aromatase binding + 0.7621 76.21%
PPAR gamma + 0.7187 71.87%
Honey bee toxicity - 0.7048 70.48%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9889 98.89%

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 99.66% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.31% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 97.19% 83.82%
CHEMBL2581 P07339 Cathepsin D 95.41% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.85% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.58% 94.45%
CHEMBL217 P14416 Dopamine D2 receptor 92.80% 95.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.78% 95.56%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.22% 89.05%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.97% 93.40%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.74% 97.09%
CHEMBL1902 P62942 FK506-binding protein 1A 90.71% 97.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.34% 100.00%
CHEMBL4302 P08183 P-glycoprotein 1 90.18% 92.98%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.05% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.42% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.05% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.82% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.21% 93.04%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.65% 93.99%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.16% 97.28%
CHEMBL1951 P21397 Monoamine oxidase A 84.15% 91.49%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.00% 96.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.89% 85.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.84% 96.38%
CHEMBL1937 Q92769 Histone deacetylase 2 82.31% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.86% 97.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.69% 94.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.14% 95.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.30% 97.50%

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 162950469
LOTUS LTS0024419
wikiData Q104196361