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(1S,6R,8R,11R,23R,24R,25S)-18-methoxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15(20),16,18-triene-13,21-dione

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 5f4b2940-6399-4b31-af3b-679851999fb0
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
IUPAC Name (1S,6R,8R,11R,23R,24R,25S)-18-methoxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15(20),16,18-triene-13,21-dione
SMILES (Canonical) CN1CCC23C4C5C(CC2=O)C6(C1)C(O6)COC5CC(=O)N4C7=C3C=C(C=C7)OC
SMILES (Isomeric) CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)[C@@]6(C1)[C@H](O6)CO[C@@H]5CC(=O)N4C7=C3C=C(C=C7)OC
InChI InChI=1S/C23H26N2O5/c1-24-6-5-22-13-7-12(28-2)3-4-15(13)25-19(27)9-16-20(21(22)25)14(8-17(22)26)23(11-24)18(30-23)10-29-16/h3-4,7,14,16,18,20-21H,5-6,8-11H2,1-2H3/t14-,16-,18-,20+,21+,22-,23+/m1/s1
InChI Key NLKBFRHZXRCIQI-VREQWWOWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H26N2O5
Molecular Weight 410.50 g/mol
Exact Mass 410.18417193 g/mol
Topological Polar Surface Area (TPSA) 71.60 Ų
XlogP 0.00
Atomic LogP (AlogP) 1.13
H-Bond Acceptor 6
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 (1S,6R,8R,11R,23R,24R,25S)-18-methoxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15(20),16,18-triene-13,21-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9649 96.49%
Caco-2 + 0.8189 81.89%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.4495 44.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9075 90.75%
OATP1B3 inhibitior + 0.9410 94.10%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8518 85.18%
P-glycoprotein inhibitior + 0.7129 71.29%
P-glycoprotein substrate - 0.5205 52.05%
CYP3A4 substrate + 0.6907 69.07%
CYP2C9 substrate - 0.7987 79.87%
CYP2D6 substrate + 0.4269 42.69%
CYP3A4 inhibition - 0.9143 91.43%
CYP2C9 inhibition - 0.8110 81.10%
CYP2C19 inhibition - 0.7837 78.37%
CYP2D6 inhibition - 0.8926 89.26%
CYP1A2 inhibition - 0.8694 86.94%
CYP2C8 inhibition - 0.6081 60.81%
CYP inhibitory promiscuity - 0.9060 90.60%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6073 60.73%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9754 97.54%
Skin irritation - 0.8072 80.72%
Skin corrosion - 0.9413 94.13%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7625 76.25%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.5048 50.48%
skin sensitisation - 0.8580 85.80%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6448 64.48%
Acute Oral Toxicity (c) III 0.7004 70.04%
Estrogen receptor binding + 0.7695 76.95%
Androgen receptor binding + 0.7456 74.56%
Thyroid receptor binding - 0.5359 53.59%
Glucocorticoid receptor binding + 0.7814 78.14%
Aromatase binding + 0.5741 57.41%
PPAR gamma + 0.5484 54.84%
Honey bee toxicity - 0.8287 82.87%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.7974 79.74%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.84% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 96.81% 93.40%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.79% 94.00%
CHEMBL204 P00734 Thrombin 96.17% 96.01%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.73% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.34% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.81% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.78% 85.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 93.56% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.01% 96.00%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 87.79% 95.53%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.58% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.43% 91.11%
CHEMBL4158 P49327 Fatty acid synthase 85.58% 82.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.91% 99.23%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.51% 97.33%
CHEMBL2243 O00519 Anandamide amidohydrolase 83.72% 97.53%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.73% 96.67%
CHEMBL2581 P07339 Cathepsin D 81.65% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.53% 97.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.27% 93.10%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.22% 91.03%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.44% 94.42%

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.
Strychnos icaja

Cross-Links

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PubChem 162947530
LOTUS LTS0039554
wikiData Q105181382