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dimethyl (1R,12S,13R,16S,19R,24R,25S)-12,25-dihydroxy-17-oxo-6,8,18-trioxa-11,21-diazaheptacyclo[14.7.1.116,19.01,13.02,10.05,9.021,24]pentacosa-2(10),3,5(9)-triene-11,12-dicarboxylate

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 b947cd98-7bc2-4312-9ff8-0c906738a727
Taxonomy Organoheterocyclic compounds > Phenanthrolines
IUPAC Name dimethyl (1R,12S,13R,16S,19R,24R,25S)-12,25-dihydroxy-17-oxo-6,8,18-trioxa-11,21-diazaheptacyclo[14.7.1.116,19.01,13.02,10.05,9.021,24]pentacosa-2(10),3,5(9)-triene-11,12-dicarboxylate
SMILES (Canonical) COC(=O)C1(C2CCC34C(C(CN5C3C2(CC5)C6=C(N1C(=O)OC)C7=C(C=C6)OCO7)OC4=O)O)O
SMILES (Isomeric) COC(=O)[C@]1([C@@H]2CC[C@@]34[C@@H]([C@@H](CN5[C@@H]3[C@@]2(CC5)C6=C(N1C(=O)OC)C7=C(C=C6)OCO7)OC4=O)O)O
InChI InChI=1S/C24H26N2O10/c1-32-20(29)24(31)14-5-6-23-17(27)13(36-19(23)28)9-25-8-7-22(14,18(23)25)11-3-4-12-16(35-10-34-12)15(11)26(24)21(30)33-2/h3-4,13-14,17-18,27,31H,5-10H2,1-2H3/t13-,14-,17-,18-,22+,23-,24+/m1/s1
InChI Key ZWZHWBIJDFMLEY-OFCCKUEFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H26N2O10
Molecular Weight 502.50 g/mol
Exact Mass 502.15874503 g/mol
Topological Polar Surface Area (TPSA) 144.00 Ų
XlogP 0.70
Atomic LogP (AlogP) -0.13
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of dimethyl (1R,12S,13R,16S,19R,24R,25S)-12,25-dihydroxy-17-oxo-6,8,18-trioxa-11,21-diazaheptacyclo[14.7.1.116,19.01,13.02,10.05,9.021,24]pentacosa-2(10),3,5(9)-triene-11,12-dicarboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8531 85.31%
Caco-2 - 0.6022 60.22%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5843 58.43%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9183 91.83%
OATP1B3 inhibitior + 0.9365 93.65%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9620 96.20%
P-glycoprotein inhibitior + 0.6129 61.29%
P-glycoprotein substrate + 0.6448 64.48%
CYP3A4 substrate + 0.6942 69.42%
CYP2C9 substrate - 0.8005 80.05%
CYP2D6 substrate - 0.7594 75.94%
CYP3A4 inhibition + 0.5844 58.44%
CYP2C9 inhibition - 0.7853 78.53%
CYP2C19 inhibition - 0.5963 59.63%
CYP2D6 inhibition - 0.8108 81.08%
CYP1A2 inhibition - 0.9130 91.30%
CYP2C8 inhibition - 0.5928 59.28%
CYP inhibitory promiscuity - 0.8589 85.89%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5737 57.37%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9420 94.20%
Skin irritation - 0.7963 79.63%
Skin corrosion - 0.9401 94.01%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4354 43.54%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5198 51.98%
skin sensitisation - 0.8740 87.40%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.5296 52.96%
Acute Oral Toxicity (c) III 0.6314 63.14%
Estrogen receptor binding + 0.7412 74.12%
Androgen receptor binding + 0.7359 73.59%
Thyroid receptor binding - 0.5924 59.24%
Glucocorticoid receptor binding + 0.6492 64.92%
Aromatase binding + 0.6103 61.03%
PPAR gamma + 0.6876 68.76%
Honey bee toxicity - 0.7772 77.72%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8658 86.58%

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 96.61% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.57% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.70% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.57% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.59% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.45% 85.14%
CHEMBL261 P00915 Carbonic anhydrase I 92.68% 96.76%
CHEMBL2581 P07339 Cathepsin D 91.17% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.91% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.55% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.35% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.35% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.59% 82.69%
CHEMBL5028 O14672 ADAM10 86.19% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.65% 99.23%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.78% 94.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.45% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.05% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 83.14% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.83% 94.00%
CHEMBL4208 P20618 Proteasome component C5 81.51% 90.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 15511597
LOTUS LTS0151123
wikiData Q105385332