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3-[1-[3-Acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-oxoheptyl]-4-hydroxy-5-propan-2-yl-6-propylpyran-2-one

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 09e7d818-cdac-4ff9-8d3b-8c89dc6829de
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
IUPAC Name 3-[1-[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-oxoheptyl]-4-hydroxy-5-propan-2-yl-6-propylpyran-2-one
SMILES (Canonical) CCCCCC(=O)C(C1=C(C(=C(C(=C1O)CC=C(C)C)O)C(=O)C)O)C2=C(C(=C(OC2=O)CCC)C(C)C)O
SMILES (Isomeric) CCCCCC(=O)C(C1=C(C(=C(C(=C1O)CC=C(C)C)O)C(=O)C)O)C2=C(C(=C(OC2=O)CCC)C(C)C)O
InChI InChI=1S/C31H42O8/c1-8-10-11-13-20(33)24(26-29(36)22(17(5)6)21(12-9-2)39-31(26)38)25-28(35)19(15-14-16(3)4)27(34)23(18(7)32)30(25)37/h14,17,24,34-37H,8-13,15H2,1-7H3
InChI Key TYQBIKUCEBIOTH-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H42O8
Molecular Weight 542.70 g/mol
Exact Mass 542.28796829 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 6.53
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[1-[3-Acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-oxoheptyl]-4-hydroxy-5-propan-2-yl-6-propylpyran-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9306 93.06%
Caco-2 - 0.7139 71.39%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8147 81.47%
OATP2B1 inhibitior - 0.7077 70.77%
OATP1B1 inhibitior + 0.7451 74.51%
OATP1B3 inhibitior + 0.8692 86.92%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8189 81.89%
P-glycoprotein inhibitior + 0.6319 63.19%
P-glycoprotein substrate + 0.5923 59.23%
CYP3A4 substrate + 0.6150 61.50%
CYP2C9 substrate + 0.8580 85.80%
CYP2D6 substrate - 0.8717 87.17%
CYP3A4 inhibition + 0.8036 80.36%
CYP2C9 inhibition + 0.5347 53.47%
CYP2C19 inhibition + 0.6980 69.80%
CYP2D6 inhibition - 0.7874 78.74%
CYP1A2 inhibition + 0.5133 51.33%
CYP2C8 inhibition + 0.4542 45.42%
CYP inhibitory promiscuity + 0.5643 56.43%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.7256 72.56%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.8254 82.54%
Skin irritation - 0.7527 75.27%
Skin corrosion - 0.9123 91.23%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4727 47.27%
Micronuclear - 0.8000 80.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.7645 76.45%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.4895 48.95%
Acute Oral Toxicity (c) III 0.4973 49.73%
Estrogen receptor binding + 0.7150 71.50%
Androgen receptor binding + 0.5943 59.43%
Thyroid receptor binding - 0.5141 51.41%
Glucocorticoid receptor binding + 0.7254 72.54%
Aromatase binding - 0.4868 48.68%
PPAR gamma + 0.6990 69.90%
Honey bee toxicity - 0.8874 88.74%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.7024 70.24%
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 98.76% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.93% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 95.45% 94.73%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 94.26% 89.34%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.99% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.23% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.98% 90.71%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.27% 92.08%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.16% 97.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.83% 89.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.52% 97.29%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.85% 99.23%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 85.82% 85.30%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.80% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.93% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.90% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.28% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.41% 96.00%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 83.16% 98.11%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 82.43% 85.94%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.36% 95.17%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.23% 92.29%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.78% 96.90%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.45% 94.33%

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.
Helichrysum italicum

Cross-Links

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PubChem 71718850
LOTUS LTS0276327
wikiData Q105267672