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2-[(2S)-2-[2-[(2S)-2-[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-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

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Internal ID 475c205d-2457-4a59-9e93-a646c085a6e5
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters
IUPAC Name 2-[(2S)-2-[2-[(2S)-2-[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-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)OC(C)CC5=C(C(=CC(=C5)O)O)C(=O)OC(C)CC6=C(C(=CC(=C6)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[C@@H](C)CC5=C(C(=CC(=C5)O)O)C(=O)O[C@@H](C)CC6=C(C(=CC(=C6)O)O)C(=O)O)O)O
InChI InChI=1S/C58H58O24/c1-24-7-35(59)18-41(65)47(24)54(73)78-26(3)9-31-14-37(61)20-43(67)49(31)56(75)80-28(5)11-33-16-39(63)22-45(69)51(33)58(77)82-29(6)12-34-17-40(64)23-46(70)52(34)57(76)81-27(4)10-32-15-38(62)21-44(68)50(32)55(74)79-25(2)8-30-13-36(60)19-42(66)48(30)53(71)72/h7,13-23,25-29,59-70H,8-12H2,1-6H3,(H,71,72)/t25-,26-,27-,28-,29-/m0/s1
InChI Key UDOCIEPBNPBPSE-ZIUUJSQJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C58H58O24
Molecular Weight 1139.10 g/mol
Exact Mass 1138.33180271 g/mol
Topological Polar Surface Area (TPSA) 412.00 Ų
XlogP 12.10
Atomic LogP (AlogP) 7.10
H-Bond Acceptor 23
H-Bond Donor 13
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8796 87.96%
Caco-2 - 0.8545 85.45%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.8675 86.75%
OATP2B1 inhibitior - 0.5705 57.05%
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 + 0.8740 87.40%
P-glycoprotein inhibitior + 0.7511 75.11%
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 - 0.8976 89.76%
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 + 0.7469 74.69%
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 + 0.7409 74.09%
Androgen receptor binding + 0.7096 70.96%
Thyroid receptor binding + 0.6126 61.26%
Glucocorticoid receptor binding + 0.6949 69.49%
Aromatase binding + 0.6123 61.23%
PPAR gamma + 0.7647 76.47%
Honey bee toxicity - 0.8275 82.75%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9943 99.43%

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 95.44% 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

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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 102295500
LOTUS LTS0231415
wikiData Q77495707