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1,2-Dimethyl-7-[2-(3-methylbut-2-enoxy)propan-2-yl]-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18,20,22-tetraene-8,12-diol

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 24481e82-3f95-417e-bf51-7ae3b0b924c9
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 1,2-dimethyl-7-[2-(3-methylbut-2-enoxy)propan-2-yl]-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18,20,22-tetraene-8,12-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H43NO5/c1-18(2)13-16-36-28(3,4)26-24(34)27-32(38-27)23(37-26)12-14-29(5)30(6)19(11-15-31(29,32)35)17-21-20-9-7-8-10-22(20)33-25(21)30/h7-10,13,19,23-24,26-27,33-35H,11-12,14-17H2,1-6H3
InChI Key GLVMTITYOKYZRQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H43NO5
Molecular Weight 521.70 g/mol
Exact Mass 521.31412347 g/mol
Topological Polar Surface Area (TPSA) 87.20 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.95
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1,2-Dimethyl-7-[2-(3-methylbut-2-enoxy)propan-2-yl]-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18,20,22-tetraene-8,12-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9821 98.21%
Caco-2 - 0.7233 72.33%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4905 49.05%
OATP2B1 inhibitior - 0.8565 85.65%
OATP1B1 inhibitior + 0.8546 85.46%
OATP1B3 inhibitior + 0.9372 93.72%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9848 98.48%
P-glycoprotein inhibitior + 0.7150 71.50%
P-glycoprotein substrate + 0.6569 65.69%
CYP3A4 substrate + 0.7272 72.72%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.7511 75.11%
CYP3A4 inhibition - 0.6842 68.42%
CYP2C9 inhibition - 0.7495 74.95%
CYP2C19 inhibition - 0.7637 76.37%
CYP2D6 inhibition - 0.8956 89.56%
CYP1A2 inhibition + 0.5970 59.70%
CYP2C8 inhibition + 0.7343 73.43%
CYP inhibitory promiscuity - 0.5464 54.64%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6054 60.54%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9329 93.29%
Skin irritation - 0.7472 74.72%
Skin corrosion - 0.9345 93.45%
Ames mutagenesis - 0.5270 52.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3691 36.91%
Micronuclear - 0.5000 50.00%
Hepatotoxicity - 0.5466 54.66%
skin sensitisation - 0.8222 82.22%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.7411 74.11%
Acute Oral Toxicity (c) III 0.5618 56.18%
Estrogen receptor binding + 0.8309 83.09%
Androgen receptor binding + 0.7279 72.79%
Thyroid receptor binding + 0.6087 60.87%
Glucocorticoid receptor binding + 0.7124 71.24%
Aromatase binding + 0.7373 73.73%
PPAR gamma + 0.7125 71.25%
Honey bee toxicity - 0.7800 78.00%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9721 97.21%

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 99.22% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.77% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.27% 94.45%
CHEMBL240 Q12809 HERG 97.04% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.80% 96.09%
CHEMBL255 P29275 Adenosine A2b receptor 95.17% 98.59%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 94.61% 94.62%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.30% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.76% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.56% 89.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 92.03% 94.23%
CHEMBL2581 P07339 Cathepsin D 91.73% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 91.14% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.76% 95.89%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.06% 88.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.40% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.52% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 85.41% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.97% 86.33%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 83.91% 97.31%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.17% 94.08%
CHEMBL5028 O14672 ADAM10 83.13% 97.50%
CHEMBL1937 Q92769 Histone deacetylase 2 82.92% 94.75%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 82.77% 85.49%
CHEMBL2535 P11166 Glucose transporter 82.24% 98.75%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.11% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.91% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.62% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.38% 94.00%
CHEMBL1902 P62942 FK506-binding protein 1A 81.21% 97.05%
CHEMBL233 P35372 Mu opioid receptor 81.01% 97.93%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.96% 90.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.95% 100.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.40% 100.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.35% 91.71%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 80.25% 85.83%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 60043497
LOTUS LTS0228385
wikiData Q104167282