Ramalic acid

Details

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Internal ID 0c80604b-4a4d-47ea-b1ee-4ea0108e4140
Taxonomy Phenylpropanoids and polyketides > Depsides and depsidones
IUPAC Name 2-hydroxy-4-(2-hydroxy-4-methoxy-3,6-dimethylbenzoyl)oxy-6-methylbenzoic acid
SMILES (Canonical) CC1=CC(=CC(=C1C(=O)O)O)OC(=O)C2=C(C(=C(C=C2C)OC)C)O
SMILES (Isomeric) CC1=CC(=CC(=C1C(=O)O)O)OC(=O)C2=C(C(=C(C=C2C)OC)C)O
InChI InChI=1S/C18H18O7/c1-8-5-11(7-12(19)14(8)17(21)22)25-18(23)15-9(2)6-13(24-4)10(3)16(15)20/h5-7,19-20H,1-4H3,(H,21,22)
InChI Key GEZCJRBINSDUSC-UHFFFAOYSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C18H18O7
Molecular Weight 346.30 g/mol
Exact Mass 346.10525291 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 2.95
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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500-37-8
Obtusatsaure
Obtusatic acid
CHEBI:144283
DTXSID401143770
2-hydroxy-4-(2-hydroxy-4-methoxy-3,6-dimethylbenzoyl)oxy-6-methylbenzoic acid

2D Structure

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2D Structure of Ramalic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9450 94.50%
Caco-2 + 0.7354 73.54%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8663 86.63%
OATP2B1 inhibitior - 0.7116 71.16%
OATP1B1 inhibitior + 0.9395 93.95%
OATP1B3 inhibitior - 0.5698 56.98%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.6850 68.50%
P-glycoprotein inhibitior - 0.7415 74.15%
P-glycoprotein substrate - 0.9074 90.74%
CYP3A4 substrate - 0.5163 51.63%
CYP2C9 substrate - 0.6089 60.89%
CYP2D6 substrate - 0.8933 89.33%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.7343 73.43%
CYP2C19 inhibition - 0.8817 88.17%
CYP2D6 inhibition - 0.8907 89.07%
CYP1A2 inhibition - 0.6138 61.38%
CYP2C8 inhibition + 0.5100 51.00%
CYP inhibitory promiscuity - 0.6980 69.80%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7156 71.56%
Carcinogenicity (trinary) Non-required 0.7193 71.93%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.4906 49.06%
Skin irritation - 0.8241 82.41%
Skin corrosion - 0.9491 94.91%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5651 56.51%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.6535 65.35%
skin sensitisation - 0.9583 95.83%
Respiratory toxicity - 0.7222 72.22%
Reproductive toxicity + 0.6059 60.59%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.7594 75.94%
Acute Oral Toxicity (c) II 0.6323 63.23%
Estrogen receptor binding + 0.8461 84.61%
Androgen receptor binding + 0.5442 54.42%
Thyroid receptor binding + 0.5253 52.53%
Glucocorticoid receptor binding + 0.6240 62.40%
Aromatase binding + 0.6617 66.17%
PPAR gamma + 0.7089 70.89%
Honey bee toxicity - 0.8293 82.93%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9878 98.78%

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
CHEMBL3194 P02766 Transthyretin 93.08% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.56% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.12% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.93% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.04% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.62% 96.09%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 87.48% 94.42%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.79% 86.33%
CHEMBL4208 P20618 Proteasome component C5 84.67% 90.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.57% 96.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.51% 91.11%
CHEMBL2581 P07339 Cathepsin D 81.06% 98.95%
CHEMBL1255126 O15151 Protein Mdm4 80.39% 90.20%

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.
Panax ginseng
Plantago asiatica
Rehmannia glutinosa

Cross-Links

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PubChem 5320886
NPASS NPC248753
LOTUS LTS0132375
wikiData Q105178178