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(1R,2R,14S,15R)-4,8,9-trimethoxy-16,16-dimethyl-13,17-dioxa-11,25-diazaheptacyclo[13.12.0.02,14.03,12.05,10.018,27.019,24]heptacosa-3,5(10),6,8,11,18(27),19,21,23-nonaen-26-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 449a2680-9d6e-4d67-ae83-95943294bc65
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Pyranoquinolines
IUPAC Name (1R,2R,14S,15R)-4,8,9-trimethoxy-16,16-dimethyl-13,17-dioxa-11,25-diazaheptacyclo[13.12.0.02,14.03,12.05,10.018,27.019,24]heptacosa-3,5(10),6,8,11,18(27),19,21,23-nonaen-26-one
SMILES (Canonical) CC1(C2C(C3C2OC4=NC5=C(C=CC(=C5OC)OC)C(=C34)OC)C6=C(O1)C7=CC=CC=C7NC6=O)C
SMILES (Isomeric) CC1([C@@H]2[C@@H]([C@H]3[C@@H]2OC4=NC5=C(C=CC(=C5OC)OC)C(=C34)OC)C6=C(O1)C7=CC=CC=C7NC6=O)C
InChI InChI=1S/C28H26N2O6/c1-28(2)20-16(18-23(36-28)12-8-6-7-9-14(12)29-26(18)31)17-19-22(33-4)13-10-11-15(32-3)24(34-5)21(13)30-27(19)35-25(17)20/h6-11,16-17,20,25H,1-5H3,(H,29,31)/t16-,17+,20+,25-/m0/s1
InChI Key ZTSCGHFGGQONGE-RFQYRHQWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H26N2O6
Molecular Weight 486.50 g/mol
Exact Mass 486.17908655 g/mol
Topological Polar Surface Area (TPSA) 88.10 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.53
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2R,14S,15R)-4,8,9-trimethoxy-16,16-dimethyl-13,17-dioxa-11,25-diazaheptacyclo[13.12.0.02,14.03,12.05,10.018,27.019,24]heptacosa-3,5(10),6,8,11,18(27),19,21,23-nonaen-26-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9753 97.53%
Caco-2 - 0.5421 54.21%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6283 62.83%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8942 89.42%
OATP1B3 inhibitior + 0.9564 95.64%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9676 96.76%
P-glycoprotein inhibitior + 0.8924 89.24%
P-glycoprotein substrate - 0.5225 52.25%
CYP3A4 substrate + 0.6859 68.59%
CYP2C9 substrate - 0.7947 79.47%
CYP2D6 substrate - 0.8620 86.20%
CYP3A4 inhibition + 0.7420 74.20%
CYP2C9 inhibition - 0.7292 72.92%
CYP2C19 inhibition - 0.6337 63.37%
CYP2D6 inhibition - 0.9242 92.42%
CYP1A2 inhibition + 0.7059 70.59%
CYP2C8 inhibition + 0.7318 73.18%
CYP inhibitory promiscuity + 0.6449 64.49%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5066 50.66%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.8508 85.08%
Skin irritation - 0.8242 82.42%
Skin corrosion - 0.9474 94.74%
Ames mutagenesis + 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7412 74.12%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5334 53.34%
skin sensitisation - 0.8691 86.91%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.7773 77.73%
Acute Oral Toxicity (c) III 0.5090 50.90%
Estrogen receptor binding + 0.8553 85.53%
Androgen receptor binding + 0.7509 75.09%
Thyroid receptor binding + 0.8135 81.35%
Glucocorticoid receptor binding + 0.8617 86.17%
Aromatase binding + 0.6296 62.96%
PPAR gamma + 0.8194 81.94%
Honey bee toxicity - 0.7822 78.22%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.6471 64.71%

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
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.86% 99.23%
CHEMBL4040 P28482 MAP kinase ERK2 95.80% 83.82%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.49% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.31% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.62% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.77% 91.11%
CHEMBL1255126 O15151 Protein Mdm4 93.37% 90.20%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.07% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.33% 86.33%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 87.86% 85.00%
CHEMBL255 P29275 Adenosine A2b receptor 86.47% 98.59%
CHEMBL4302 P08183 P-glycoprotein 1 86.15% 92.98%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.04% 89.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 86.04% 96.39%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.77% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.36% 92.62%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.26% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.79% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 80.36% 94.75%
CHEMBL2535 P11166 Glucose transporter 80.34% 98.75%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.31% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.29% 92.94%

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.
Haplophyllum griffithianum

Cross-Links

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PubChem 163195628
LOTUS LTS0036210
wikiData Q105383145