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(3-formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl) 2-hydroxy-4-methoxy-6-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 b953d58b-63e7-4915-bd79-4db26e898b46
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins > Melleolides and analogues
IUPAC Name (3-formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl) 2-hydroxy-4-methoxy-6-methylbenzoate
SMILES (Canonical) CC1=CC(=CC(=C1C(=O)OC2CC3(C2(C(=CC4(C3C(C(C4)(C)C)O)O)C=O)O)C)O)OC
SMILES (Isomeric) CC1=CC(=CC(=C1C(=O)OC2CC3(C2(C(=CC4(C3C(C(C4)(C)C)O)O)C=O)O)C)O)OC
InChI InChI=1S/C24H30O8/c1-12-6-14(31-5)7-15(26)17(12)20(28)32-16-9-22(4)18-19(27)21(2,3)11-23(18,29)8-13(10-25)24(16,22)30/h6-8,10,16,18-19,26-27,29-30H,9,11H2,1-5H3
InChI Key PETDNGRBYPTDNI-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C24H30O8
Molecular Weight 446.50 g/mol
Exact Mass 446.19406791 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 1.65
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 4

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-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl) 2-hydroxy-4-methoxy-6-methylbenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9873 98.73%
Caco-2 - 0.6193 61.93%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6295 62.95%
OATP2B1 inhibitior - 0.8582 85.82%
OATP1B1 inhibitior + 0.8685 86.85%
OATP1B3 inhibitior + 0.8222 82.22%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8987 89.87%
P-glycoprotein inhibitior - 0.4520 45.20%
P-glycoprotein substrate - 0.5406 54.06%
CYP3A4 substrate + 0.6702 67.02%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.8541 85.41%
CYP3A4 inhibition - 0.7456 74.56%
CYP2C9 inhibition - 0.5337 53.37%
CYP2C19 inhibition - 0.5489 54.89%
CYP2D6 inhibition - 0.8876 88.76%
CYP1A2 inhibition + 0.5626 56.26%
CYP2C8 inhibition + 0.7862 78.62%
CYP inhibitory promiscuity - 0.7687 76.87%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5258 52.58%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.8740 87.40%
Skin irritation - 0.6893 68.93%
Skin corrosion - 0.9342 93.42%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3717 37.17%
Micronuclear - 0.5500 55.00%
Hepatotoxicity - 0.5330 53.30%
skin sensitisation - 0.7385 73.85%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6194 61.94%
Acute Oral Toxicity (c) I 0.3406 34.06%
Estrogen receptor binding + 0.7927 79.27%
Androgen receptor binding + 0.7121 71.21%
Thyroid receptor binding + 0.7588 75.88%
Glucocorticoid receptor binding + 0.7461 74.61%
Aromatase binding + 0.7963 79.63%
PPAR gamma + 0.6608 66.08%
Honey bee toxicity - 0.8179 81.79%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9951 99.51%

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 97.57% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.28% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.88% 92.94%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 94.74% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.30% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.34% 85.14%
CHEMBL4208 P20618 Proteasome component C5 91.19% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.50% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.49% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 88.52% 91.19%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 88.36% 98.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.67% 97.14%
CHEMBL3194 P02766 Transthyretin 85.39% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.37% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.85% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.43% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.40% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.99% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.80% 95.50%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.56% 90.24%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.39% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.69% 95.89%

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 78173128
LOTUS LTS0155916
wikiData Q104194525