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1-[6-Methoxy-7-[(16-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl)methyl]-3,20-dimethyl-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 460872dc-f6e0-412b-8eb1-9acb23bbc4b8
Taxonomy Alkaloids and derivatives > Macroline alkaloids
IUPAC Name 1-[6-methoxy-7-[(16-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl)methyl]-3,20-dimethyl-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) CC(=O)C1=COCC2C1CC3C4=C(CC2N3C)C5=C(N4C)C=C(C(=C5)CC6C7CC8C9=C(CC(C7COC6(C)OC)N8C)C1=CC=CC=C1N9C)OC
SMILES (Isomeric) CC(=O)C1=COCC2C1CC3C4=C(CC2N3C)C5=C(N4C)C=C(C(=C5)CC6C7CC8C9=C(CC(C7COC6(C)OC)N8C)C1=CC=CC=C1N9C)OC
InChI InChI=1S/C44H54N4O5/c1-23(49)31-20-52-21-32-26(31)15-39-43-30(18-36(32)45(39)3)28-13-24(41(50-7)19-38(28)48(43)6)14-34-27-16-40-42-29(25-11-9-10-12-35(25)47(42)5)17-37(46(40)4)33(27)22-53-44(34,2)51-8/h9-13,19-20,26-27,32-34,36-37,39-40H,14-18,21-22H2,1-8H3
InChI Key FFYCXVQLZQFJFL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H54N4O5
Molecular Weight 718.90 g/mol
Exact Mass 718.40942084 g/mol
Topological Polar Surface Area (TPSA) 70.30 Ų
XlogP 4.90
Atomic LogP (AlogP) 6.50
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[6-Methoxy-7-[(16-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl)methyl]-3,20-dimethyl-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 + 0.9492 94.92%
Caco-2 - 0.7990 79.90%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.4481 44.81%
OATP2B1 inhibitior + 0.7189 71.89%
OATP1B1 inhibitior + 0.8539 85.39%
OATP1B3 inhibitior + 0.9242 92.42%
MATE1 inhibitior - 0.6600 66.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.9895 98.95%
P-glycoprotein inhibitior + 0.8257 82.57%
P-glycoprotein substrate + 0.8435 84.35%
CYP3A4 substrate + 0.7454 74.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7357 73.57%
CYP3A4 inhibition + 0.7228 72.28%
CYP2C9 inhibition - 0.7669 76.69%
CYP2C19 inhibition - 0.5446 54.46%
CYP2D6 inhibition - 0.6994 69.94%
CYP1A2 inhibition + 0.5071 50.71%
CYP2C8 inhibition + 0.8150 81.50%
CYP inhibitory promiscuity + 0.8226 82.26%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5360 53.60%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9211 92.11%
Skin irritation - 0.8121 81.21%
Skin corrosion - 0.9502 95.02%
Ames mutagenesis + 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8494 84.94%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.5040 50.40%
skin sensitisation - 0.8620 86.20%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7372 73.72%
Acute Oral Toxicity (c) III 0.6380 63.80%
Estrogen receptor binding + 0.8445 84.45%
Androgen receptor binding + 0.7727 77.27%
Thyroid receptor binding + 0.6297 62.97%
Glucocorticoid receptor binding + 0.8027 80.27%
Aromatase binding + 0.6862 68.62%
PPAR gamma + 0.7641 76.41%
Honey bee toxicity - 0.6571 65.71%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5355 53.55%
Fish aquatic toxicity + 0.9882 98.82%

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 99.39% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.57% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.08% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.54% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.12% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.05% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 95.79% 92.62%
CHEMBL2581 P07339 Cathepsin D 95.25% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.44% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.62% 86.33%
CHEMBL2535 P11166 Glucose transporter 92.72% 98.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.42% 96.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.64% 99.17%
CHEMBL255 P29275 Adenosine A2b receptor 88.32% 98.59%
CHEMBL340 P08684 Cytochrome P450 3A4 87.48% 91.19%
CHEMBL1951 P21397 Monoamine oxidase A 87.38% 91.49%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.20% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.44% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.05% 89.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.81% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.69% 94.00%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 80.57% 87.50%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.30% 96.67%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.25% 95.71%

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 rostrata

Cross-Links

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PubChem 85156080
LOTUS LTS0106640
wikiData Q104994735