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1,2,24,24-Tetramethyl-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-16-ol

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 49d16669-196e-4e44-9c84-d1e4b778f564
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-16-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H41NO5/c1-17(2)15-23-36-24-26(28(3,4)37-23)35-22-12-13-29(5)30(6)18(11-14-31(29,34)32(22)27(24)38-32)16-20-19-9-7-8-10-21(19)33-25(20)30/h7-10,15,18,22-24,26-27,33-34H,11-14,16H2,1-6H3
InChI Key WUOATFFODCBZBE-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H41NO5
Molecular Weight 519.70 g/mol
Exact Mass 519.29847341 g/mol
Topological Polar Surface Area (TPSA) 76.20 Ų
XlogP 4.90
Atomic LogP (AlogP) 5.31
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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1,2,24,24-Tetramethyl-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-16-ol
AKOS015911152
5Bh-[1,3]dioxino[5'',4'':2',3']oxireno[4',4'a][1]benzopyrano[5',6':6,7]indeno[1,2-b]indol-5b-ol,1,4a,4b,6,7,7a,8,13,13b,13c,14,15,15a,16a-tetradecahydro-1,1,13b,13c-tetramethyl-3-(2-methyl-1-propenyl)

2D Structure

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2D Structure of 1,2,24,24-Tetramethyl-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-16-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9789 97.89%
Caco-2 - 0.7279 72.79%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Nucleus 0.3946 39.46%
OATP2B1 inhibitior - 0.8557 85.57%
OATP1B1 inhibitior + 0.8535 85.35%
OATP1B3 inhibitior + 0.9208 92.08%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8571 85.71%
BSEP inhibitior + 0.9881 98.81%
P-glycoprotein inhibitior + 0.7213 72.13%
P-glycoprotein substrate + 0.6394 63.94%
CYP3A4 substrate + 0.7191 71.91%
CYP2C9 substrate - 0.6017 60.17%
CYP2D6 substrate - 0.7987 79.87%
CYP3A4 inhibition - 0.7881 78.81%
CYP2C9 inhibition - 0.8155 81.55%
CYP2C19 inhibition - 0.7983 79.83%
CYP2D6 inhibition - 0.9093 90.93%
CYP1A2 inhibition + 0.6502 65.02%
CYP2C8 inhibition + 0.6560 65.60%
CYP inhibitory promiscuity - 0.7350 73.50%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5182 51.82%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9285 92.85%
Skin irritation - 0.7160 71.60%
Skin corrosion - 0.9227 92.27%
Ames mutagenesis - 0.5370 53.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6985 69.85%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.7963 79.63%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.5787 57.87%
Acute Oral Toxicity (c) III 0.5192 51.92%
Estrogen receptor binding + 0.8291 82.91%
Androgen receptor binding + 0.7522 75.22%
Thyroid receptor binding + 0.6138 61.38%
Glucocorticoid receptor binding + 0.7060 70.60%
Aromatase binding + 0.7690 76.90%
PPAR gamma + 0.7451 74.51%
Honey bee toxicity - 0.7865 78.65%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9828 98.28%

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 98.50% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.74% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.45% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.56% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.54% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.01% 94.45%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.70% 94.62%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.62% 88.56%
CHEMBL1937 Q92769 Histone deacetylase 2 89.10% 94.75%
CHEMBL221 P23219 Cyclooxygenase-1 87.93% 90.17%
CHEMBL2581 P07339 Cathepsin D 86.69% 98.95%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 86.21% 94.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.93% 95.89%
CHEMBL255 P29275 Adenosine A2b receptor 85.09% 98.59%
CHEMBL226 P30542 Adenosine A1 receptor 84.28% 95.93%
CHEMBL1902 P62942 FK506-binding protein 1A 83.16% 97.05%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.48% 99.23%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.38% 94.08%
CHEMBL4302 P08183 P-glycoprotein 1 81.78% 92.98%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.37% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.76% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.69% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.34% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.25% 90.08%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.02% 93.99%

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 9849526
LOTUS LTS0178924
wikiData Q104200650