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Kibdelone A

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 1433a2a8-60a5-4977-9dfe-1fa7bb88c8ec
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
IUPAC Name (19S,21S,22R)-8-chloro-19,21,22,26-tetrahydroxy-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),4(9),7,12,15,18(23),25-octaene-3,5,10,24-tetrone
SMILES (Canonical) CCCC1=C(C2=C(C(=O)C3=C(C2=O)C=CC4=C3C(=C5C(=C4OC)OC6=C(C5=O)C(C(CC6O)O)O)O)C(=O)N1C)Cl
SMILES (Isomeric) CCCC1=C(C2=C(C(=O)C3=C(C2=O)C=CC4=C3C(=C5C(=C4OC)OC6=C(C5=O)[C@H]([C@H](C[C@@H]6O)O)O)O)C(=O)N1C)Cl
InChI InChI=1S/C29H24ClNO10/c1-4-5-11-20(30)16-17(29(39)31(11)2)23(36)14-9(21(16)34)6-7-10-15(14)24(37)19-25(38)18-22(35)12(32)8-13(33)27(18)41-28(19)26(10)40-3/h6-7,12-13,22,32-33,35,37H,4-5,8H2,1-3H3/t12-,13-,22-/m0/s1
InChI Key VXXQRIDYOXHDCN-MZFXBISCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H24ClNO10
Molecular Weight 582.00 g/mol
Exact Mass 581.1088737 g/mol
Topological Polar Surface Area (TPSA) 171.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 2.57
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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(19S,21S,22R)-8-chloro-19,21,22,26-tetrahydroxy-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),4(9),7,12,15,18(23),25-octaene-3,5,10,24-tetrone

2D Structure

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2D Structure of Kibdelone A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8845 88.45%
Caco-2 - 0.8330 83.30%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Lysosomes 0.3666 36.66%
OATP2B1 inhibitior - 0.8582 85.82%
OATP1B1 inhibitior + 0.8359 83.59%
OATP1B3 inhibitior + 0.9238 92.38%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7822 78.22%
BSEP inhibitior + 0.6573 65.73%
P-glycoprotein inhibitior + 0.5874 58.74%
P-glycoprotein substrate + 0.8047 80.47%
CYP3A4 substrate + 0.7241 72.41%
CYP2C9 substrate + 0.7984 79.84%
CYP2D6 substrate - 0.8498 84.98%
CYP3A4 inhibition - 0.7135 71.35%
CYP2C9 inhibition - 0.7848 78.48%
CYP2C19 inhibition - 0.7642 76.42%
CYP2D6 inhibition - 0.8756 87.56%
CYP1A2 inhibition - 0.6641 66.41%
CYP2C8 inhibition + 0.6829 68.29%
CYP inhibitory promiscuity - 0.7774 77.74%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7200 72.00%
Carcinogenicity (trinary) Non-required 0.4537 45.37%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.9448 94.48%
Skin irritation - 0.7922 79.22%
Skin corrosion - 0.9302 93.02%
Ames mutagenesis + 0.6092 60.92%
Human Ether-a-go-go-Related Gene inhibition - 0.4656 46.56%
Micronuclear + 0.6400 64.00%
Hepatotoxicity + 0.5678 56.78%
skin sensitisation - 0.8677 86.77%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8120 81.20%
Acute Oral Toxicity (c) III 0.6025 60.25%
Estrogen receptor binding + 0.8002 80.02%
Androgen receptor binding + 0.6719 67.19%
Thyroid receptor binding + 0.5458 54.58%
Glucocorticoid receptor binding + 0.7505 75.05%
Aromatase binding + 0.6779 67.79%
PPAR gamma + 0.6791 67.91%
Honey bee toxicity - 0.7583 75.83%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.7860 78.60%

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
CHEMBL2581 P07339 Cathepsin D 99.06% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.95% 94.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.70% 91.11%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 94.88% 95.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.60% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.02% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 92.73% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.52% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.77% 95.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.41% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.38% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.84% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.43% 86.92%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 87.78% 85.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.61% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.43% 92.62%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 86.24% 94.42%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.38% 90.71%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 85.22% 98.46%
CHEMBL1871 P10275 Androgen Receptor 84.03% 96.43%
CHEMBL226 P30542 Adenosine A1 receptor 83.06% 95.93%
CHEMBL255 P29275 Adenosine A2b receptor 82.60% 98.59%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.97% 96.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.77% 100.00%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 81.33% 92.68%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.93% 96.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.29% 97.09%

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 16109696
LOTUS LTS0027923
wikiData Q77489995