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Koninginin G

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 4d96baa4-e8cc-42a3-bbd4-b6d416a0c167
Taxonomy Organoheterocyclic compounds > Benzopyrans
IUPAC Name (2S,4aR,5R,8S,8aS)-2-[(1S)-1-hydroxyheptyl]-2,3,4,4a,5,6,7,8-octahydrochromene-5,8,8a-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C16H30O5/c1-2-3-4-5-6-13(18)14-9-7-11-12(17)8-10-15(19)16(11,20)21-14/h11-15,17-20H,2-10H2,1H3/t11-,12-,13+,14+,15+,16+/m1/s1
InChI Key PLZAVOYXRMPNBF-LGFJLYTPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C16H30O5
Molecular Weight 302.41 g/mol
Exact Mass 302.20932405 g/mol
Topological Polar Surface Area (TPSA) 90.20 Ų
XlogP 1.70
Atomic LogP (AlogP) 1.32
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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CHEMBL452484

2D Structure

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2D Structure of Koninginin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5737 57.37%
Caco-2 - 0.7401 74.01%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4656 46.56%
OATP2B1 inhibitior - 0.8541 85.41%
OATP1B1 inhibitior + 0.9364 93.64%
OATP1B3 inhibitior + 0.9208 92.08%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.8641 86.41%
P-glycoprotein inhibitior - 0.9340 93.40%
P-glycoprotein substrate - 0.6434 64.34%
CYP3A4 substrate + 0.6079 60.79%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.7465 74.65%
CYP3A4 inhibition - 0.6619 66.19%
CYP2C9 inhibition - 0.9370 93.70%
CYP2C19 inhibition - 0.7901 79.01%
CYP2D6 inhibition - 0.9475 94.75%
CYP1A2 inhibition - 0.8486 84.86%
CYP2C8 inhibition - 0.7563 75.63%
CYP inhibitory promiscuity - 0.9662 96.62%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6963 69.63%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9733 97.33%
Skin irritation - 0.5752 57.52%
Skin corrosion - 0.8721 87.21%
Ames mutagenesis - 0.8352 83.52%
Human Ether-a-go-go-Related Gene inhibition - 0.5600 56.00%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6199 61.99%
skin sensitisation - 0.8476 84.76%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.4796 47.96%
Acute Oral Toxicity (c) III 0.5215 52.15%
Estrogen receptor binding + 0.6390 63.90%
Androgen receptor binding - 0.5896 58.96%
Thyroid receptor binding + 0.6681 66.81%
Glucocorticoid receptor binding + 0.7161 71.61%
Aromatase binding - 0.5580 55.80%
PPAR gamma - 0.6327 63.27%
Honey bee toxicity - 0.9357 93.57%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6414 64.14%
Fish aquatic toxicity + 0.8987 89.87%

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
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 97.36% 92.86%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.59% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 94.07% 98.03%
CHEMBL2581 P07339 Cathepsin D 93.33% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 92.85% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.49% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.26% 97.25%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.73% 97.29%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.09% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 90.73% 89.63%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.10% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.43% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.16% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.90% 92.88%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 86.77% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.69% 100.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 86.47% 85.94%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 86.33% 91.81%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.91% 95.50%
CHEMBL1907 P15144 Aminopeptidase N 85.75% 93.31%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 85.00% 90.24%
CHEMBL226 P30542 Adenosine A1 receptor 84.21% 95.93%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.98% 92.08%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.62% 99.18%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.91% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.81% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.52% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.05% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.41% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 80.98% 90.17%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.71% 97.50%
CHEMBL1871 P10275 Androgen Receptor 80.26% 96.43%

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 10756792
LOTUS LTS0182418
wikiData Q75056796