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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-tetraen-8-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 e7d2f72c-7f08-4b86-95a8-cba659ef3801
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-tetraen-8-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H43NO4/c1-18(2)14-16-35-29(3,4)27-25(34)28-32(37-28)23-12-11-19-17-21-20-9-7-8-10-22(20)33-26(21)31(19,6)30(23,5)15-13-24(32)36-27/h7-10,14,19,23-25,27-28,33-34H,11-13,15-17H2,1-6H3
InChI Key FDTNBKQWBBOKDI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H43NO4
Molecular Weight 505.70 g/mol
Exact Mass 505.31920885 g/mol
Topological Polar Surface Area (TPSA) 67.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 5.84
H-Bond Acceptor 4
H-Bond Donor 2
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-tetraen-8-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9755 97.55%
Caco-2 - 0.6634 66.34%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5598 55.98%
OATP2B1 inhibitior - 0.8565 85.65%
OATP1B1 inhibitior + 0.8282 82.82%
OATP1B3 inhibitior + 0.9229 92.29%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9895 98.95%
P-glycoprotein inhibitior + 0.7653 76.53%
P-glycoprotein substrate + 0.5927 59.27%
CYP3A4 substrate + 0.7237 72.37%
CYP2C9 substrate - 0.8095 80.95%
CYP2D6 substrate - 0.7226 72.26%
CYP3A4 inhibition - 0.7679 76.79%
CYP2C9 inhibition - 0.7253 72.53%
CYP2C19 inhibition - 0.7358 73.58%
CYP2D6 inhibition - 0.8877 88.77%
CYP1A2 inhibition + 0.6052 60.52%
CYP2C8 inhibition + 0.7846 78.46%
CYP inhibitory promiscuity + 0.5878 58.78%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6237 62.37%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9414 94.14%
Skin irritation - 0.7596 75.96%
Skin corrosion - 0.9357 93.57%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7619 76.19%
Micronuclear - 0.5000 50.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8238 82.38%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.7218 72.18%
Acute Oral Toxicity (c) III 0.5828 58.28%
Estrogen receptor binding + 0.8452 84.52%
Androgen receptor binding + 0.7061 70.61%
Thyroid receptor binding + 0.6259 62.59%
Glucocorticoid receptor binding + 0.7439 74.39%
Aromatase binding + 0.7395 73.95%
PPAR gamma + 0.7083 70.83%
Honey bee toxicity - 0.7840 78.40%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9806 98.06%

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 99.65% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.19% 94.45%
CHEMBL240 Q12809 HERG 96.56% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.33% 96.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 95.44% 94.62%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 93.64% 94.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.31% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.02% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 92.87% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.74% 97.09%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 90.99% 91.71%
CHEMBL2581 P07339 Cathepsin D 90.75% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.65% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.44% 92.62%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 87.92% 96.39%
CHEMBL1937 Q92769 Histone deacetylase 2 87.63% 94.75%
CHEMBL2996 Q05655 Protein kinase C delta 87.36% 97.79%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 86.66% 85.49%
CHEMBL1914 P06276 Butyrylcholinesterase 86.20% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.86% 89.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.86% 88.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.95% 94.08%
CHEMBL2535 P11166 Glucose transporter 84.04% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.01% 94.00%
CHEMBL5028 O14672 ADAM10 83.44% 97.50%
CHEMBL3524 P56524 Histone deacetylase 4 83.03% 92.97%
CHEMBL3401 O75469 Pregnane X receptor 81.95% 94.73%
CHEMBL255 P29275 Adenosine A2b receptor 81.88% 98.59%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.87% 97.14%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.16% 95.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.14% 89.44%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.78% 95.71%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.33% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.08% 86.33%

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 20820310
LOTUS LTS0124441
wikiData Q103818916