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17-[2-[(3-Acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,5-dihydroxyphenyl]heptadecan-6-yl hydrogen sulfate

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 91817527-863d-41e8-8c84-40b88320a606
Taxonomy Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
IUPAC Name 17-[2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,5-dihydroxyphenyl]heptadecan-6-yl hydrogen sulfate
SMILES (Canonical) CCCCCC(CCCCCCCCCCCC1=C(C(=CC(=C1)O)O)CC2=C(C(=CC(=C2O)C(=O)C)C)O)OS(=O)(=O)O
SMILES (Isomeric) CCCCCC(CCCCCCCCCCCC1=C(C(=CC(=C1)O)O)CC2=C(C(=CC(=C2O)C(=O)C)C)O)OS(=O)(=O)O
InChI InChI=1S/C33H50O9S/c1-4-5-13-17-27(42-43(39,40)41)18-15-12-10-8-6-7-9-11-14-16-25-20-26(35)21-31(36)29(25)22-30-32(37)23(2)19-28(24(3)34)33(30)38/h19-21,27,35-38H,4-18,22H2,1-3H3,(H,39,40,41)
InChI Key JFJNMPULPPURRE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H50O9S
Molecular Weight 622.80 g/mol
Exact Mass 622.31755434 g/mol
Topological Polar Surface Area (TPSA) 170.00 Ų
XlogP 9.70
Atomic LogP (AlogP) 7.82
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-[2-[(3-Acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,5-dihydroxyphenyl]heptadecan-6-yl hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9536 95.36%
Caco-2 - 0.8016 80.16%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6801 68.01%
OATP2B1 inhibitior - 0.8594 85.94%
OATP1B1 inhibitior + 0.8483 84.83%
OATP1B3 inhibitior + 0.9236 92.36%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8696 86.96%
P-glycoprotein inhibitior + 0.7281 72.81%
P-glycoprotein substrate - 0.5144 51.44%
CYP3A4 substrate + 0.6423 64.23%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.8209 82.09%
CYP3A4 inhibition - 0.7892 78.92%
CYP2C9 inhibition - 0.7886 78.86%
CYP2C19 inhibition - 0.7165 71.65%
CYP2D6 inhibition - 0.8724 87.24%
CYP1A2 inhibition - 0.7327 73.27%
CYP2C8 inhibition + 0.7292 72.92%
CYP inhibitory promiscuity - 0.7089 70.89%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) + 0.6400 64.00%
Carcinogenicity (trinary) Non-required 0.6704 67.04%
Eye corrosion - 0.9615 96.15%
Eye irritation - 0.8678 86.78%
Skin irritation - 0.7433 74.33%
Skin corrosion - 0.7996 79.96%
Ames mutagenesis - 0.6437 64.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4860 48.60%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.6198 61.98%
skin sensitisation - 0.7018 70.18%
Respiratory toxicity - 0.6667 66.67%
Reproductive toxicity + 0.5492 54.92%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.7246 72.46%
Acute Oral Toxicity (c) III 0.6854 68.54%
Estrogen receptor binding + 0.7871 78.71%
Androgen receptor binding + 0.7490 74.90%
Thyroid receptor binding - 0.5898 58.98%
Glucocorticoid receptor binding + 0.6760 67.60%
Aromatase binding + 0.5884 58.84%
PPAR gamma + 0.5382 53.82%
Honey bee toxicity - 0.8413 84.13%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.7495 74.95%
Fish aquatic toxicity + 1.0000 100.00%

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 97.91% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.76% 95.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.66% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 96.30% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 95.04% 97.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.87% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.61% 96.95%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.04% 92.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.95% 95.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.33% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.72% 96.00%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 87.58% 95.52%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.11% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.92% 90.71%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.75% 97.29%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.39% 94.80%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 84.23% 92.68%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.00% 92.86%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.97% 96.09%
CHEMBL2346486 P40261 Nicotinamide N-methyltransferase 83.07% 83.04%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.72% 93.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.17% 96.90%
CHEMBL1929 P47989 Xanthine dehydrogenase 81.06% 96.12%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.96% 94.33%
CHEMBL1907 P15144 Aminopeptidase N 80.73% 93.31%
CHEMBL340 P08684 Cytochrome P450 3A4 80.69% 91.19%

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 163079374
LOTUS LTS0038296
wikiData Q104169470