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1-[6-Methoxy-20-methyl-7-[(3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl)methyl]-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethanone

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 bfd424f2-fc22-482d-9c68-5af9246c9150
Taxonomy Alkaloids and derivatives > Macroline alkaloids
IUPAC Name 1-[6-methoxy-20-methyl-7-[(3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl)methyl]-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethanone
SMILES (Canonical) CC1=C(C2CC3C4=C(CC(C2CO1)N3C)C5=CC=CC=C5N4C)CC6=CC7=C(C=C6OC)NC8=C7CC9C1COC=C(C1CC8N9C)C(=O)C
SMILES (Isomeric) CC1=C(C2CC3C4=C(CC(C2CO1)N3C)C5=CC=CC=C5N4C)CC6=CC7=C(C=C6OC)NC8=C7CC9C1COC=C(C1CC8N9C)C(=O)C
InChI InChI=1S/C42H48N4O4/c1-21(47)31-18-49-19-32-27(31)13-38-41-29(15-36(32)44(38)3)28-12-23(40(48-6)17-34(28)43-41)11-25-22(2)50-20-33-26(25)14-39-42-30(16-37(33)45(39)4)24-9-7-8-10-35(24)46(42)5/h7-10,12,17-18,26-27,32-33,36-39,43H,11,13-16,19-20H2,1-6H3
InChI Key SNEDGGDVMLQMHM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H48N4O4
Molecular Weight 672.90 g/mol
Exact Mass 672.36755603 g/mol
Topological Polar Surface Area (TPSA) 72.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 6.79
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[6-Methoxy-20-methyl-7-[(3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl)methyl]-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethanone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9853 98.53%
Caco-2 - 0.7718 77.18%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.4527 45.27%
OATP2B1 inhibitior + 0.5786 57.86%
OATP1B1 inhibitior + 0.8532 85.32%
OATP1B3 inhibitior + 0.9201 92.01%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9855 98.55%
P-glycoprotein inhibitior + 0.8508 85.08%
P-glycoprotein substrate + 0.8294 82.94%
CYP3A4 substrate + 0.7422 74.22%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate + 0.3592 35.92%
CYP3A4 inhibition + 0.7588 75.88%
CYP2C9 inhibition - 0.7315 73.15%
CYP2C19 inhibition - 0.6197 61.97%
CYP2D6 inhibition - 0.6401 64.01%
CYP1A2 inhibition + 0.5994 59.94%
CYP2C8 inhibition + 0.7844 78.44%
CYP inhibitory promiscuity + 0.7759 77.59%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5937 59.37%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9279 92.79%
Skin irritation - 0.8013 80.13%
Skin corrosion - 0.9447 94.47%
Ames mutagenesis + 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9018 90.18%
Micronuclear + 0.6300 63.00%
Hepatotoxicity - 0.5734 57.34%
skin sensitisation - 0.8765 87.65%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7556 75.56%
Acute Oral Toxicity (c) III 0.6509 65.09%
Estrogen receptor binding + 0.8333 83.33%
Androgen receptor binding + 0.7694 76.94%
Thyroid receptor binding + 0.6147 61.47%
Glucocorticoid receptor binding + 0.7914 79.14%
Aromatase binding + 0.6561 65.61%
PPAR gamma + 0.7479 74.79%
Honey bee toxicity - 0.6275 62.75%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9815 98.15%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.32% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.83% 95.56%
CHEMBL2581 P07339 Cathepsin D 96.87% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.62% 85.14%
CHEMBL2535 P11166 Glucose transporter 96.01% 98.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.26% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.07% 89.00%
CHEMBL255 P29275 Adenosine A2b receptor 94.62% 98.59%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.56% 94.45%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.19% 93.99%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.27% 97.21%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.73% 92.62%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.44% 96.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.76% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.51% 99.17%
CHEMBL4073 P09237 Matrix metalloproteinase 7 88.79% 97.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.75% 86.33%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 88.59% 89.44%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.99% 94.00%
CHEMBL1914 P06276 Butyrylcholinesterase 87.74% 95.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.00% 96.67%
CHEMBL5028 O14672 ADAM10 83.16% 97.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.68% 95.50%
CHEMBL1899 P46098 Serotonin 3a (5-HT3a) receptor 82.44% 100.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.31% 89.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.16% 97.14%

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.
Alstonia muelleriana

Cross-Links

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PubChem 162948904
LOTUS LTS0156141
wikiData Q105256364