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[3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate

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 7ed30db7-8881-4f2e-8ccd-2ebb5f515e24
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins > Melleolides and analogues
IUPAC Name [3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
SMILES (Canonical) CC1=C(C(=CC(=C1Cl)OC)O)C(=O)OC2CC3(C2(C(=CC4(C3C(C(C4)(C)CO)O)O)C=O)O)C
SMILES (Isomeric) CC1=C(C(=CC(=C1Cl)OC)O)C(=O)OC2CC3(C2(C(=CC4(C3C(C(C4)(C)CO)O)O)C=O)O)C
InChI InChI=1S/C24H29ClO9/c1-11-16(13(28)5-14(33-4)17(11)25)20(30)34-15-7-22(3)18-19(29)21(2,10-27)9-23(18,31)6-12(8-26)24(15,22)32/h5-6,8,15,18-19,27-29,31-32H,7,9-10H2,1-4H3
InChI Key MUKKFJAVBOTDNB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H29ClO9
Molecular Weight 496.90 g/mol
Exact Mass 496.1500102 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 1.28
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9815 98.15%
Caco-2 - 0.6908 69.08%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.7035 70.35%
OATP2B1 inhibitior - 0.8569 85.69%
OATP1B1 inhibitior + 0.8018 80.18%
OATP1B3 inhibitior + 0.8307 83.07%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8647 86.47%
P-glycoprotein inhibitior - 0.4789 47.89%
P-glycoprotein substrate + 0.5588 55.88%
CYP3A4 substrate + 0.7078 70.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8601 86.01%
CYP3A4 inhibition - 0.7613 76.13%
CYP2C9 inhibition - 0.7047 70.47%
CYP2C19 inhibition - 0.7854 78.54%
CYP2D6 inhibition - 0.8975 89.75%
CYP1A2 inhibition - 0.6570 65.70%
CYP2C8 inhibition + 0.7942 79.42%
CYP inhibitory promiscuity - 0.6925 69.25%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8749 87.49%
Carcinogenicity (trinary) Non-required 0.6026 60.26%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9027 90.27%
Skin irritation - 0.6801 68.01%
Skin corrosion - 0.9334 93.34%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3657 36.57%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.5455 54.55%
skin sensitisation - 0.8154 81.54%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.5645 56.45%
Acute Oral Toxicity (c) III 0.5960 59.60%
Estrogen receptor binding + 0.8247 82.47%
Androgen receptor binding + 0.7165 71.65%
Thyroid receptor binding + 0.7065 70.65%
Glucocorticoid receptor binding + 0.7572 75.72%
Aromatase binding + 0.7904 79.04%
PPAR gamma + 0.6302 63.02%
Honey bee toxicity - 0.8302 83.02%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9946 99.46%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.25% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.37% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.08% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.87% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.63% 95.56%
CHEMBL3194 P02766 Transthyretin 92.50% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.60% 86.33%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 90.61% 98.11%
CHEMBL3492 P49721 Proteasome Macropain subunit 90.17% 90.24%
CHEMBL4208 P20618 Proteasome component C5 87.89% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.71% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.18% 94.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.10% 96.90%
CHEMBL340 P08684 Cytochrome P450 3A4 86.27% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.29% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.75% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.77% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.96% 97.14%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.72% 89.62%
CHEMBL2581 P07339 Cathepsin D 81.71% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.85% 100.00%

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.
There are no matching plants.

Cross-Links

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PubChem 14166107
LOTUS LTS0214531
wikiData Q105172484