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Epoxykidamycin

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 86d0e144-25bc-48fb-823d-3cb898a2d308
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name 9-[4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-5-methylnaphtho[3,2-h]chromene-4,7,12-trione
SMILES (Canonical) CC1C(C(CC(O1)C2=C3C(=C(C=C2C4CC(C(C(O4)C)O)(C)N(C)C)O)C(=O)C5=C(C3=O)C=C(C6=C5OC(=CC6=O)C7(C(O7)C)C)C)N(C)C)O
SMILES (Isomeric) CC1C(C(CC(O1)C2=C3C(=C(C=C2C4CC(C(C(O4)C)O)(C)N(C)C)O)C(=O)C5=C(C3=O)C=C(C6=C5OC(=CC6=O)C7(C(O7)C)C)C)N(C)C)O
InChI InChI=1S/C39H48N2O10/c1-16-11-21-30(36-28(16)24(43)14-27(50-36)39(6)19(4)51-39)35(46)31-23(42)12-20(26-15-38(5,41(9)10)37(47)18(3)49-26)29(32(31)34(21)45)25-13-22(40(7)8)33(44)17(2)48-25/h11-12,14,17-19,22,25-26,33,37,42,44,47H,13,15H2,1-10H3
InChI Key PVJYYBPEVWDBNV-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C39H48N2O10
Molecular Weight 704.80 g/mol
Exact Mass 704.33089573 g/mol
Topological Polar Surface Area (TPSA) 159.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.89
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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99237-11-3
9-[4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-5-methylnaphtho[3,2-h]chromene-4,7,12-trione
4H-Anthra(1,2-b)pyran-4,7,12-trione, 2-(2,3-dimethyloxiranyl)-11-hydroxy-5-methyl-8-(2,3,6-trideoxy-3-(dimethylamino)-beta-D-arabino-hexopyranosyl)-10-(2,3,6-trideoxy-3-(dimethylamino)-3-C-methyl-alpha-L-lyxo-hexopyranosyl)-

2D Structure

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2D Structure of Epoxykidamycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9309 93.09%
Caco-2 - 0.8296 82.96%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5053 50.53%
OATP2B1 inhibitior - 0.5656 56.56%
OATP1B1 inhibitior + 0.8520 85.20%
OATP1B3 inhibitior + 0.9218 92.18%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9497 94.97%
P-glycoprotein inhibitior + 0.7642 76.42%
P-glycoprotein substrate + 0.8311 83.11%
CYP3A4 substrate + 0.7194 71.94%
CYP2C9 substrate + 0.5981 59.81%
CYP2D6 substrate - 0.7284 72.84%
CYP3A4 inhibition - 0.5986 59.86%
CYP2C9 inhibition - 0.8091 80.91%
CYP2C19 inhibition - 0.7713 77.13%
CYP2D6 inhibition - 0.8314 83.14%
CYP1A2 inhibition - 0.6044 60.44%
CYP2C8 inhibition + 0.5973 59.73%
CYP inhibitory promiscuity - 0.9006 90.06%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5649 56.49%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9171 91.71%
Skin irritation - 0.7899 78.99%
Skin corrosion - 0.9235 92.35%
Ames mutagenesis + 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5127 51.27%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.6052 60.52%
skin sensitisation - 0.8644 86.44%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7973 79.73%
Acute Oral Toxicity (c) III 0.5512 55.12%
Estrogen receptor binding + 0.8050 80.50%
Androgen receptor binding + 0.7684 76.84%
Thyroid receptor binding + 0.5728 57.28%
Glucocorticoid receptor binding + 0.8119 81.19%
Aromatase binding + 0.7131 71.31%
PPAR gamma + 0.7674 76.74%
Honey bee toxicity - 0.6692 66.92%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8808 88.08%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.97% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.86% 89.00%
CHEMBL2581 P07339 Cathepsin D 97.17% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.70% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.58% 95.56%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 91.45% 85.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.10% 99.23%
CHEMBL3038469 P24941 CDK2/Cyclin A 90.54% 91.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.44% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.78% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 86.98% 94.73%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.87% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.40% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.36% 97.14%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.72% 85.31%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.51% 92.94%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.42% 96.61%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 84.93% 95.64%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 83.50% 94.42%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.85% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.47% 93.03%
CHEMBL4530 P00488 Coagulation factor XIII 82.18% 96.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.97% 96.67%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.40% 97.33%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 80.22% 97.31%

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 127265
LOTUS LTS0079545
wikiData Q105215475