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4-methyl-2-(24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl)-2H-furan-5-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 1ecf16e1-1def-4e24-aa95-143005464fde
Taxonomy Alkaloids and derivatives > Benzophenanthridine alkaloids > Dihydrobenzophenanthridine alkaloids
IUPAC Name 4-methyl-2-(24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl)-2H-furan-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H19NO6/c1-12-7-20(32-25(12)27)23-21-14(5-6-17-24(21)31-11-28-17)15-4-3-13-8-18-19(30-10-29-18)9-16(13)22(15)26(23)2/h3-9,20,23H,10-11H2,1-2H3
InChI Key AYDPSPGOURFSMI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H19NO6
Molecular Weight 429.40 g/mol
Exact Mass 429.12123733 g/mol
Topological Polar Surface Area (TPSA) 66.50 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.33
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-methyl-2-(24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl)-2H-furan-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9725 97.25%
Caco-2 + 0.7328 73.28%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5677 56.77%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8833 88.33%
OATP1B3 inhibitior + 0.9462 94.62%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9098 90.98%
BSEP inhibitior + 0.9748 97.48%
P-glycoprotein inhibitior + 0.9043 90.43%
P-glycoprotein substrate - 0.5300 53.00%
CYP3A4 substrate + 0.6114 61.14%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8438 84.38%
CYP3A4 inhibition + 0.8800 88.00%
CYP2C9 inhibition + 0.6235 62.35%
CYP2C19 inhibition + 0.8967 89.67%
CYP2D6 inhibition + 0.5943 59.43%
CYP1A2 inhibition + 0.8440 84.40%
CYP2C8 inhibition - 0.7348 73.48%
CYP inhibitory promiscuity + 0.9075 90.75%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4454 44.54%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9683 96.83%
Skin irritation - 0.7888 78.88%
Skin corrosion - 0.9382 93.82%
Ames mutagenesis + 0.6146 61.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7360 73.60%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5051 50.51%
skin sensitisation - 0.8271 82.71%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7338 73.38%
Acute Oral Toxicity (c) III 0.7181 71.81%
Estrogen receptor binding + 0.9044 90.44%
Androgen receptor binding + 0.8060 80.60%
Thyroid receptor binding + 0.5939 59.39%
Glucocorticoid receptor binding + 0.9014 90.14%
Aromatase binding - 0.5750 57.50%
PPAR gamma + 0.7452 74.52%
Honey bee toxicity - 0.8605 86.05%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9574 95.74%

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
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 98.16% 96.77%
CHEMBL2039 P27338 Monoamine oxidase B 97.79% 92.51%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.62% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 95.96% 91.49%
CHEMBL2581 P07339 Cathepsin D 93.78% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.70% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.94% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.72% 89.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.37% 94.80%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 87.92% 93.65%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.88% 94.00%
CHEMBL5805 Q9NR97 Toll-like receptor 8 86.87% 96.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.28% 99.23%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 85.17% 94.42%
CHEMBL3401 O75469 Pregnane X receptor 84.26% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.90% 92.62%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.32% 96.39%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.09% 97.33%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.07% 82.38%
CHEMBL1937 Q92769 Histone deacetylase 2 82.61% 94.75%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.96% 89.62%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.90% 93.04%
CHEMBL4208 P20618 Proteasome component C5 81.06% 90.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.55% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.18% 91.11%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.00% 96.67%

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.
Macleaya microcarpa

Cross-Links

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PubChem 75154210
LOTUS LTS0123775
wikiData Q104921026