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1,2-Dimethyl-21-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18(23),19,21-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 d32fae9c-5476-4aae-bbee-6da3750e6ff1
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H41NO4/c1-8-28(4,5)18-9-10-20-21-15-19-11-14-31(35)29(6,30(19,7)26(21)33-22(20)16-18)13-12-23-32(31)27(37-32)24(34)25(36-23)17(2)3/h8-10,16,19,23-25,27,33-35H,1-2,11-15H2,3-7H3
InChI Key ODWUQCILJXNGFR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H41NO4
Molecular Weight 503.70 g/mol
Exact Mass 503.30355879 g/mol
Topological Polar Surface Area (TPSA) 78.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 5.23
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1,2-Dimethyl-21-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18(23),19,21-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 + 0.9845 98.45%
Caco-2 - 0.7640 76.40%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Nucleus 0.3724 37.24%
OATP2B1 inhibitior - 0.8541 85.41%
OATP1B1 inhibitior + 0.8606 86.06%
OATP1B3 inhibitior + 0.9291 92.91%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8571 85.71%
BSEP inhibitior + 0.9207 92.07%
P-glycoprotein inhibitior + 0.6231 62.31%
P-glycoprotein substrate + 0.6919 69.19%
CYP3A4 substrate + 0.7044 70.44%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.7511 75.11%
CYP3A4 inhibition - 0.8030 80.30%
CYP2C9 inhibition - 0.7956 79.56%
CYP2C19 inhibition - 0.7580 75.80%
CYP2D6 inhibition - 0.8996 89.96%
CYP1A2 inhibition + 0.6831 68.31%
CYP2C8 inhibition + 0.7261 72.61%
CYP inhibitory promiscuity - 0.7071 70.71%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5631 56.31%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9362 93.62%
Skin irritation - 0.7186 71.86%
Skin corrosion - 0.9186 91.86%
Ames mutagenesis - 0.5270 52.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3794 37.94%
Micronuclear - 0.5400 54.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.7874 78.74%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.5993 59.93%
Acute Oral Toxicity (c) III 0.5335 53.35%
Estrogen receptor binding + 0.7943 79.43%
Androgen receptor binding + 0.7548 75.48%
Thyroid receptor binding + 0.6573 65.73%
Glucocorticoid receptor binding + 0.7057 70.57%
Aromatase binding + 0.7425 74.25%
PPAR gamma + 0.6669 66.69%
Honey bee toxicity - 0.7679 76.79%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9845 98.45%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.78% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.81% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.56% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.53% 96.09%
CHEMBL240 Q12809 HERG 96.01% 89.76%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.74% 89.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 94.03% 97.31%
CHEMBL2179 P04062 Beta-glucocerebrosidase 93.67% 85.31%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.50% 92.94%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.27% 93.40%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.81% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.60% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.97% 95.56%
CHEMBL1902 P62942 FK506-binding protein 1A 91.66% 97.05%
CHEMBL2581 P07339 Cathepsin D 91.44% 98.95%
CHEMBL255 P29275 Adenosine A2b receptor 90.82% 98.59%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.45% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 88.42% 94.75%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 87.59% 92.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.25% 94.62%
CHEMBL2039 P27338 Monoamine oxidase B 86.00% 92.51%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.91% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 84.95% 95.93%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.76% 88.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.98% 93.04%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.63% 86.33%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.11% 94.23%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 82.25% 80.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.77% 97.14%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 81.10% 85.83%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.63% 94.00%

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 72746573
LOTUS LTS0107490
wikiData Q104193281