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(1R,2S,17S)-9,10,23,24-tetramethoxy-3,3,12,17,26-pentamethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6(11),7,9,15,19(28),20(25),21,23-nonaene-13,27-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 b4cb37ea-a524-4fad-8fc0-8702634beb30
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Pyranoquinolines
IUPAC Name (1R,2S,17S)-9,10,23,24-tetramethoxy-3,3,12,17,26-pentamethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6(11),7,9,15,19(28),20(25),21,23-nonaene-13,27-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H36N2O8/c1-33(2)24-18(22-27(43-33)16-10-12-20(39-6)29(41-8)25(16)35(4)31(22)37)14-34(3)15-19(24)23-28(44-34)17-11-13-21(40-7)30(42-9)26(17)36(5)32(23)38/h10-14,19,24H,15H2,1-9H3/t19-,24+,34+/m0/s1
InChI Key ZKVUMAGANAFQHH-RVOJNLEDSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C34H36N2O8
Molecular Weight 600.70 g/mol
Exact Mass 600.24716611 g/mol
Topological Polar Surface Area (TPSA) 96.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 4.93
H-Bond Acceptor 10
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2S,17S)-9,10,23,24-tetramethoxy-3,3,12,17,26-pentamethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6(11),7,9,15,19(28),20(25),21,23-nonaene-13,27-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9557 95.57%
Caco-2 - 0.7505 75.05%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.5312 53.12%
OATP2B1 inhibitior - 0.8616 86.16%
OATP1B1 inhibitior + 0.9013 90.13%
OATP1B3 inhibitior + 0.9415 94.15%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9668 96.68%
P-glycoprotein inhibitior + 0.8703 87.03%
P-glycoprotein substrate - 0.5382 53.82%
CYP3A4 substrate + 0.6988 69.88%
CYP2C9 substrate - 0.6079 60.79%
CYP2D6 substrate - 0.8262 82.62%
CYP3A4 inhibition - 0.7542 75.42%
CYP2C9 inhibition - 0.7014 70.14%
CYP2C19 inhibition - 0.7158 71.58%
CYP2D6 inhibition - 0.8810 88.10%
CYP1A2 inhibition - 0.5444 54.44%
CYP2C8 inhibition + 0.4720 47.20%
CYP inhibitory promiscuity - 0.5649 56.49%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.4299 42.99%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.8674 86.74%
Skin irritation - 0.8040 80.40%
Skin corrosion - 0.9350 93.50%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8751 87.51%
Micronuclear + 0.6000 60.00%
Hepatotoxicity + 0.5232 52.32%
skin sensitisation - 0.8671 86.71%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.6784 67.84%
Acute Oral Toxicity (c) III 0.5907 59.07%
Estrogen receptor binding + 0.8272 82.72%
Androgen receptor binding + 0.7756 77.56%
Thyroid receptor binding + 0.6913 69.13%
Glucocorticoid receptor binding + 0.8282 82.82%
Aromatase binding + 0.7430 74.30%
PPAR gamma + 0.7494 74.94%
Honey bee toxicity - 0.7706 77.06%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.7400 74.00%
Fish aquatic toxicity + 0.8914 89.14%

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 97.99% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.71% 94.45%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.86% 93.99%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.17% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.05% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.90% 89.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.69% 89.62%
CHEMBL2581 P07339 Cathepsin D 88.40% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.23% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.77% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.34% 91.11%
CHEMBL255 P29275 Adenosine A2b receptor 86.50% 98.59%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.21% 86.33%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 85.12% 94.78%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.11% 96.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.96% 96.77%
CHEMBL1937 Q92769 Histone deacetylase 2 83.86% 94.75%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.06% 82.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.40% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.11% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.91% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.12% 92.62%
CHEMBL1871 P10275 Androgen Receptor 81.11% 96.43%
CHEMBL4208 P20618 Proteasome component C5 80.22% 90.00%

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.
There are no matching plants.

Cross-Links

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PubChem 162965736
LOTUS LTS0067202
wikiData Q105378772