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Kibdelone B rhamnoside

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 8bc1fda9-cc2b-4f83-ad7e-67d6f56ebc44
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones > Naphthopyranone glycosides
IUPAC Name (19S,21S,22R)-8-chloro-19,22,26-trihydroxy-15-methoxy-6-methyl-7-propyl-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-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)
SMILES (Isomeric)
InChI InChI=1S/C35H36ClNO14/c1-5-6-13-22(36)18-19(34(47)37(13)3)26(42)16-11(24(18)40)7-8-12-17(16)27(43)21-28(44)20-25(41)15(9-14(38)32(20)51-33(21)31(12)48-4)50-35-30(46)29(45)23(39)10(2)49-35/h10,14-15,23,25,29-30,35,38-39,41,43,45-46H,5-9H2,1-4H3/t10-,14+,15+,23-,25+,29+,30+,35-/m1/s1
InChI Key GNHBMFNCGFYQQR-BQKZIZRYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H36ClNO14
Molecular Weight 730.10 g/mol
Exact Mass 729.1824325 g/mol
Topological Polar Surface Area (TPSA) 230.00 Ų
XlogP -0.20
Atomic LogP (AlogP) 1.27
H-Bond Acceptor 15
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Kibdelone B rhamnoside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8910 89.10%
Caco-2 - 0.8592 85.92%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.3454 34.54%
OATP2B1 inhibitior - 0.7182 71.82%
OATP1B1 inhibitior + 0.8241 82.41%
OATP1B3 inhibitior + 0.9217 92.17%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8322 83.22%
BSEP inhibitior - 0.5848 58.48%
P-glycoprotein inhibitior + 0.6596 65.96%
P-glycoprotein substrate + 0.7520 75.20%
CYP3A4 substrate + 0.7347 73.47%
CYP2C9 substrate + 0.5578 55.78%
CYP2D6 substrate - 0.8606 86.06%
CYP3A4 inhibition - 0.7756 77.56%
CYP2C9 inhibition - 0.7654 76.54%
CYP2C19 inhibition - 0.7432 74.32%
CYP2D6 inhibition - 0.8702 87.02%
CYP1A2 inhibition - 0.7402 74.02%
CYP2C8 inhibition + 0.7484 74.84%
CYP inhibitory promiscuity - 0.7006 70.06%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Danger 0.5249 52.49%
Eye corrosion - 0.9833 98.33%
Eye irritation - 0.9192 91.92%
Skin irritation - 0.7658 76.58%
Skin corrosion - 0.9225 92.25%
Ames mutagenesis - 0.5554 55.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4450 44.50%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.5481 54.81%
skin sensitisation - 0.8515 85.15%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7935 79.35%
Acute Oral Toxicity (c) III 0.5659 56.59%
Estrogen receptor binding + 0.8035 80.35%
Androgen receptor binding + 0.6481 64.81%
Thyroid receptor binding + 0.5321 53.21%
Glucocorticoid receptor binding + 0.6481 64.81%
Aromatase binding + 0.7430 74.30%
PPAR gamma + 0.6714 67.14%
Honey bee toxicity - 0.6805 68.05%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9617 96.17%

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 97.42% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.88% 94.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.85% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.73% 95.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.47% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.16% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.79% 90.71%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 92.66% 95.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.37% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.26% 86.33%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 91.90% 92.68%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.40% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.32% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.61% 96.77%
CHEMBL3820 P35557 Hexokinase type IV 88.30% 91.96%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 88.23% 98.46%
CHEMBL5905 Q04828 Aldo-keto reductase family 1 member C1 87.29% 91.79%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 86.79% 92.38%
CHEMBL1871 P10275 Androgen Receptor 86.59% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.57% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 84.80% 95.93%
CHEMBL255 P29275 Adenosine A2b receptor 84.58% 98.59%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.08% 92.62%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 83.78% 94.42%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.95% 100.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.74% 86.92%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 81.22% 95.52%
CHEMBL1951 P21397 Monoamine oxidase A 80.75% 91.49%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 80.39% 94.03%

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 16109694
LOTUS LTS0062386
wikiData Q77505429