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Kibdelone B

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 8414acad-a4a2-46c8-ae27-09f36c1dc4f2
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),7,15,18(23),25-heptaene-3,5,10,24-tetrone
SMILES (Canonical) CCCC1=C(C2=C(C(=O)C3=C(C2=O)CCC4=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)CCC4=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/C29H26ClNO10/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/h12-13,22,32-33,35,37H,4-8H2,1-3H3/t12-,13-,22-/m0/s1
InChI Key NLEKAAIWXVERFW-MZFXBISCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H26ClNO10
Molecular Weight 584.00 g/mol
Exact Mass 583.1245237 g/mol
Topological Polar Surface Area (TPSA) 171.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 2.42
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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DTXSID901098790
rel-(+)-(10R,12R,13S)-4-Chloro-6,7,10,11,12,13-hexahydro-10,12,13,15-tetrahydroxy-8-methoxy-2-methyl-3-propyl-2H-[1]benzopyrano[2',3':6,7]naphth[2,1-g]isoquinoline-1,5,14,16-tetrone

2D Structure

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2D Structure of Kibdelone B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9329 93.29%
Caco-2 - 0.8212 82.12%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.3650 36.50%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8347 83.47%
OATP1B3 inhibitior + 0.9273 92.73%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8072 80.72%
BSEP inhibitior - 0.5137 51.37%
P-glycoprotein inhibitior - 0.4564 45.64%
P-glycoprotein substrate + 0.7090 70.90%
CYP3A4 substrate + 0.7223 72.23%
CYP2C9 substrate + 0.7986 79.86%
CYP2D6 substrate - 0.8561 85.61%
CYP3A4 inhibition - 0.6525 65.25%
CYP2C9 inhibition - 0.7622 76.22%
CYP2C19 inhibition - 0.7349 73.49%
CYP2D6 inhibition - 0.8615 86.15%
CYP1A2 inhibition - 0.7198 71.98%
CYP2C8 inhibition + 0.7018 70.18%
CYP inhibitory promiscuity - 0.6722 67.22%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Danger 0.4607 46.07%
Eye corrosion - 0.9833 98.33%
Eye irritation - 0.9301 93.01%
Skin irritation - 0.7668 76.68%
Skin corrosion - 0.9214 92.14%
Ames mutagenesis - 0.5654 56.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5444 54.44%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.5803 58.03%
skin sensitisation - 0.8522 85.22%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7371 73.71%
Acute Oral Toxicity (c) III 0.5574 55.74%
Estrogen receptor binding + 0.7950 79.50%
Androgen receptor binding + 0.6551 65.51%
Thyroid receptor binding + 0.5232 52.32%
Glucocorticoid receptor binding + 0.7211 72.11%
Aromatase binding + 0.6872 68.72%
PPAR gamma + 0.5911 59.11%
Honey bee toxicity - 0.7381 73.81%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9371 93.71%

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 96.90% 98.95%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 96.30% 95.34%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.20% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.18% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.00% 97.25%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.19% 95.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.57% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.31% 96.09%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 92.62% 92.68%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.21% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.26% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.85% 90.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.50% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.03% 92.62%
CHEMBL255 P29275 Adenosine A2b receptor 86.85% 98.59%
CHEMBL1871 P10275 Androgen Receptor 86.84% 96.43%
CHEMBL5905 Q04828 Aldo-keto reductase family 1 member C1 86.52% 91.79%
CHEMBL226 P30542 Adenosine A1 receptor 85.31% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.13% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.12% 86.33%
CHEMBL3820 P35557 Hexokinase type IV 83.89% 91.96%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 83.73% 92.38%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.92% 86.92%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.90% 94.42%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.29% 96.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.09% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.61% 96.38%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 81.24% 95.52%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 81.08% 98.46%

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 16109692
LOTUS LTS0222654
wikiData Q77519130