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6-Amino-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,20(25),27-octaene-5,26-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 6a03253f-8140-4f72-938d-c2e2070bedfa
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
IUPAC Name 6-amino-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,20(25),27-octaene-5,26-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H25ClN2O10/c1-8-20(29)10-4-9-5-13-16-18(14(9)21(33)15(10)28(36)31(8)30)23(35)19-22(34)17-12(37-2)6-11(32)24(38-3)26(17)41-27(19)25(16)40-7-39-13/h4,11-13,24,32-33,35H,5-7,30H2,1-3H3
InChI Key RMBAWLJPGJDEJW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H25ClN2O10
Molecular Weight 585.00 g/mol
Exact Mass 584.1197727 g/mol
Topological Polar Surface Area (TPSA) 170.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 2.97
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-Amino-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,20(25),27-octaene-5,26-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7687 76.87%
Caco-2 - 0.8081 80.81%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.3717 37.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8265 82.65%
OATP1B3 inhibitior + 0.9331 93.31%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9017 90.17%
P-glycoprotein inhibitior + 0.6565 65.65%
P-glycoprotein substrate + 0.7155 71.55%
CYP3A4 substrate + 0.7190 71.90%
CYP2C9 substrate - 0.5850 58.50%
CYP2D6 substrate - 0.8623 86.23%
CYP3A4 inhibition + 0.5437 54.37%
CYP2C9 inhibition - 0.6812 68.12%
CYP2C19 inhibition - 0.6609 66.09%
CYP2D6 inhibition - 0.8720 87.20%
CYP1A2 inhibition - 0.7210 72.10%
CYP2C8 inhibition + 0.6975 69.75%
CYP inhibitory promiscuity - 0.6041 60.41%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.7138 71.38%
Carcinogenicity (trinary) Non-required 0.5020 50.20%
Eye corrosion - 0.9822 98.22%
Eye irritation - 0.9376 93.76%
Skin irritation - 0.7923 79.23%
Skin corrosion - 0.9322 93.22%
Ames mutagenesis + 0.5736 57.36%
Human Ether-a-go-go-Related Gene inhibition - 0.5531 55.31%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8534 85.34%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.8080 80.80%
Acute Oral Toxicity (c) III 0.6173 61.73%
Estrogen receptor binding + 0.7625 76.25%
Androgen receptor binding + 0.7799 77.99%
Thyroid receptor binding + 0.5803 58.03%
Glucocorticoid receptor binding + 0.7480 74.80%
Aromatase binding + 0.6791 67.91%
PPAR gamma + 0.7355 73.55%
Honey bee toxicity - 0.6286 62.86%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9404 94.04%

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 99.46% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.49% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.88% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.66% 94.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 94.60% 95.34%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 94.57% 96.95%
CHEMBL2581 P07339 Cathepsin D 94.03% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.43% 86.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.27% 97.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.25% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.50% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.13% 96.09%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 91.03% 94.42%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.48% 97.09%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.76% 96.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.67% 89.34%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.71% 92.62%
CHEMBL3401 O75469 Pregnane X receptor 85.62% 94.73%
CHEMBL4805 Q99572 P2X purinoceptor 7 82.93% 97.50%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 82.93% 96.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.69% 85.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.68% 89.62%
CHEMBL2056 P21728 Dopamine D1 receptor 81.63% 91.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.37% 100.00%
CHEMBL1899 P46098 Serotonin 3a (5-HT3a) receptor 80.11% 100.00%

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 15616528
LOTUS LTS0009739
wikiData Q104196736