PlantaeDB Logo
Login Sign-up

2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoic acid

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

Top
Internal ID cbb2c725-b354-48dc-a272-dc332bce65cd
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name 2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoic acid
SMILES (Canonical) CC1=CC(=CC(=C1C(=O)OC(C)CC2=C(C(=CC(=C2)O)O)C(=O)OC(C)CC3=C(C(=CC(=C3)O)O)C(=O)OC(C)CC4=C(C(=CC(=C4)O)O)C(=O)O)O)O
SMILES (Isomeric) CC1=CC(=CC(=C1C(=O)O[C@@H](C)CC2=C(C(=CC(=C2)O)O)C(=O)O[C@@H](C)CC3=C(C(=CC(=C3)O)O)C(=O)O[C@@H](C)CC4=C(C(=CC(=C4)O)O)C(=O)O)O)O
InChI InChI=1S/C38H38O16/c1-16-5-23(39)12-27(43)31(16)36(49)52-18(3)7-21-10-25(41)14-29(45)33(21)38(51)54-19(4)8-22-11-26(42)15-30(46)34(22)37(50)53-17(2)6-20-9-24(40)13-28(44)32(20)35(47)48/h5,9-15,17-19,39-46H,6-8H2,1-4H3,(H,47,48)/t17-,18-,19-/m0/s1
InChI Key HCXQIVLHUHTXGC-FHWLQOOXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C38H38O16
Molecular Weight 750.70 g/mol
Exact Mass 750.21598512 g/mol
Topological Polar Surface Area (TPSA) 278.00 Ų
XlogP 7.90
Atomic LogP (AlogP) 4.70
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 13

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8796 87.96%
Caco-2 - 0.8335 83.35%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.8675 86.75%
OATP2B1 inhibitior - 0.5679 56.79%
OATP1B1 inhibitior + 0.9419 94.19%
OATP1B3 inhibitior - 0.2289 22.89%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8814 88.14%
P-glycoprotein inhibitior + 0.7740 77.40%
P-glycoprotein substrate - 0.9038 90.38%
CYP3A4 substrate - 0.5333 53.33%
CYP2C9 substrate + 0.5523 55.23%
CYP2D6 substrate - 0.8975 89.75%
CYP3A4 inhibition - 0.6137 61.37%
CYP2C9 inhibition - 0.5232 52.32%
CYP2C19 inhibition - 0.5875 58.75%
CYP2D6 inhibition - 0.6461 64.61%
CYP1A2 inhibition + 0.5533 55.33%
CYP2C8 inhibition - 0.6983 69.83%
CYP inhibitory promiscuity - 0.5889 58.89%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7646 76.46%
Carcinogenicity (trinary) Non-required 0.7255 72.55%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.8917 89.17%
Skin irritation - 0.8880 88.80%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8250 82.50%
Micronuclear + 0.5242 52.42%
Hepatotoxicity + 0.5195 51.95%
skin sensitisation - 0.9009 90.09%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity + 0.4816 48.16%
Acute Oral Toxicity (c) III 0.5532 55.32%
Estrogen receptor binding + 0.7258 72.58%
Androgen receptor binding + 0.6755 67.55%
Thyroid receptor binding + 0.5317 53.17%
Glucocorticoid receptor binding + 0.7021 70.21%
Aromatase binding + 0.5917 59.17%
PPAR gamma + 0.7022 70.22%
Honey bee toxicity - 0.8275 82.75%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9943 99.43%

Targets

Top

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 95.44% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.76% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.43% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.92% 99.15%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.54% 95.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.20% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 88.80% 94.73%
CHEMBL4208 P20618 Proteasome component C5 87.04% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.39% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.25% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.85% 95.56%
CHEMBL1929 P47989 Xanthine dehydrogenase 84.76% 96.12%
CHEMBL3194 P02766 Transthyretin 83.36% 90.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.78% 96.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.69% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.57% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.95% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.86% 86.33%

Plants that contains it

Top
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

Top
PubChem 44517936
LOTUS LTS0175395
wikiData Q105026041