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(5S)-5-[[4-[5-(hydroxymethyl)-2-methoxyphenoxy]phenyl]methyl]-11-methoxy-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,21-hexaen-20-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 b0d12e4a-4136-4d5b-a5dc-e95328ce20b5
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
IUPAC Name (5S)-5-[[4-[5-(hydroxymethyl)-2-methoxyphenoxy]phenyl]methyl]-11-methoxy-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,21-hexaen-20-one
SMILES (Canonical) CN1CCC2=CC(=C3C(=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CO)OC)OC6=C(O3)C=C7CCN(C(=O)C7=C6)C)OC
SMILES (Isomeric) CN1CCC2=CC(=C3C(=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CO)OC)OC6=C(O3)C=C7CCN(C(=O)C7=C6)C)OC
InChI InChI=1S/C36H36N2O7/c1-37-13-12-24-18-32(42-4)34-35(45-31-19-26-23(17-30(31)44-34)11-14-38(2)36(26)40)33(24)27(37)15-21-5-8-25(9-6-21)43-29-16-22(20-39)7-10-28(29)41-3/h5-10,16-19,27,39H,11-15,20H2,1-4H3/t27-/m0/s1
InChI Key ZEVLYIAZBIKWOG-MHZLTWQESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H36N2O7
Molecular Weight 608.70 g/mol
Exact Mass 608.25225149 g/mol
Topological Polar Surface Area (TPSA) 89.90 Ų
XlogP 5.00
Atomic LogP (AlogP) 6.29
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5S)-5-[[4-[5-(hydroxymethyl)-2-methoxyphenoxy]phenyl]methyl]-11-methoxy-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,21-hexaen-20-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9025 90.25%
Caco-2 - 0.6542 65.42%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5617 56.17%
OATP2B1 inhibitior - 0.5674 56.74%
OATP1B1 inhibitior + 0.8915 89.15%
OATP1B3 inhibitior + 0.9412 94.12%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9932 99.32%
P-glycoprotein inhibitior + 0.9326 93.26%
P-glycoprotein substrate + 0.5297 52.97%
CYP3A4 substrate + 0.7201 72.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4209 42.09%
CYP3A4 inhibition - 0.6953 69.53%
CYP2C9 inhibition - 0.9279 92.79%
CYP2C19 inhibition - 0.9387 93.87%
CYP2D6 inhibition - 0.9700 97.00%
CYP1A2 inhibition - 0.9399 93.99%
CYP2C8 inhibition + 0.6340 63.40%
CYP inhibitory promiscuity - 0.9304 93.04%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6652 66.52%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9376 93.76%
Skin irritation - 0.8036 80.36%
Skin corrosion - 0.9543 95.43%
Ames mutagenesis + 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8040 80.40%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.8948 89.48%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.6849 68.49%
Acute Oral Toxicity (c) III 0.7617 76.17%
Estrogen receptor binding + 0.8029 80.29%
Androgen receptor binding + 0.7275 72.75%
Thyroid receptor binding + 0.6177 61.77%
Glucocorticoid receptor binding + 0.8561 85.61%
Aromatase binding + 0.5878 58.78%
PPAR gamma + 0.6908 69.08%
Honey bee toxicity - 0.7109 71.09%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.6939 69.39%

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 99.48% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 97.86% 83.82%
CHEMBL2581 P07339 Cathepsin D 96.64% 98.95%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 95.45% 90.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.20% 95.56%
CHEMBL4208 P20618 Proteasome component C5 94.89% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.86% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.57% 94.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.24% 93.99%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.18% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.14% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.22% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.14% 95.89%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 88.85% 95.78%
CHEMBL5555 O00767 Acyl-CoA desaturase 88.35% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.92% 92.62%
CHEMBL2535 P11166 Glucose transporter 86.80% 98.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.72% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.48% 93.40%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.74% 92.94%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.29% 90.71%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 83.71% 97.43%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 83.57% 95.53%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 83.38% 97.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.10% 97.09%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 80.93% 96.09%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.89% 90.24%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.54% 98.46%

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.
Anisocycla jollyana

Cross-Links

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PubChem 10817496
LOTUS LTS0002589
wikiData Q105373732