(R)-YuehgesinC

Details

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Internal ID 00028e78-9c8c-4fb0-8d2b-2404353c748f
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives
IUPAC Name 8-[(2R)-3-ethoxy-2-hydroxy-3-methylbutyl]-7-methoxychromen-2-one
SMILES (Canonical) CCOC(C)(C)C(CC1=C(C=CC2=C1OC(=O)C=C2)OC)O
SMILES (Isomeric) CCOC(C)(C)[C@@H](CC1=C(C=CC2=C1OC(=O)C=C2)OC)O
InChI InChI=1S/C17H22O5/c1-5-21-17(2,3)14(18)10-12-13(20-4)8-6-11-7-9-15(19)22-16(11)12/h6-9,14,18H,5,10H2,1-4H3/t14-/m1/s1
InChI Key ZEJUDJOXRYEYKX-CQSZACIVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H22O5
Molecular Weight 306.40 g/mol
Exact Mass 306.14672380 g/mol
Topological Polar Surface Area (TPSA) 65.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.52
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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(R)-YuehgesinC
(R)-Yuehgesin C

2D Structure

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2D Structure of (R)-YuehgesinC

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9754 97.54%
Caco-2 + 0.6623 66.23%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6951 69.51%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8984 89.84%
OATP1B3 inhibitior + 0.9388 93.88%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6298 62.98%
P-glycoprotein inhibitior - 0.6618 66.18%
P-glycoprotein substrate - 0.8037 80.37%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 0.6435 64.35%
CYP2D6 substrate - 0.7811 78.11%
CYP3A4 inhibition - 0.8262 82.62%
CYP2C9 inhibition - 0.6485 64.85%
CYP2C19 inhibition - 0.5474 54.74%
CYP2D6 inhibition - 0.9035 90.35%
CYP1A2 inhibition + 0.6886 68.86%
CYP2C8 inhibition - 0.6131 61.31%
CYP inhibitory promiscuity - 0.8070 80.70%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6893 68.93%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.8717 87.17%
Skin irritation - 0.7987 79.87%
Skin corrosion - 0.9647 96.47%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7888 78.88%
Micronuclear - 0.6500 65.00%
Hepatotoxicity + 0.6306 63.06%
skin sensitisation - 0.8665 86.65%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.6342 63.42%
Acute Oral Toxicity (c) III 0.4542 45.42%
Estrogen receptor binding + 0.7218 72.18%
Androgen receptor binding + 0.5978 59.78%
Thyroid receptor binding + 0.6004 60.04%
Glucocorticoid receptor binding + 0.8018 80.18%
Aromatase binding + 0.6460 64.60%
PPAR gamma + 0.7871 78.71%
Honey bee toxicity - 0.8171 81.71%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7047 70.47%
Fish aquatic toxicity + 0.9616 96.16%

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 95.45% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.96% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.79% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.23% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.96% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 86.81% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.80% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.55% 86.92%
CHEMBL2535 P11166 Glucose transporter 84.59% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.71% 99.17%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.99% 89.62%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.84% 96.09%
CHEMBL1255126 O15151 Protein Mdm4 81.58% 90.20%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.04% 96.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.46% 99.23%

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.
Murraya paniculata

Cross-Links

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PubChem 86310823
LOTUS LTS0229774
wikiData Q105373338