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melledonal A

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 c0459b40-9e88-4807-9c07-fe0a5d98e868
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins > Melleolides and analogues
IUPAC Name [(2R,2aS,4aR,7R,7aS,7bR)-3-formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 2,4-dihydroxy-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)O
SMILES (Isomeric) CC1=CC(=CC(=C1C(=O)O[C@@H]2C[C@]3([C@@]2(C(=C[C@]4([C@@H]3[C@H](C(C4)(C)C)O)O)C=O)O)C)O)O
InChI InChI=1S/C23H28O8/c1-11-5-13(25)6-14(26)16(11)19(28)31-15-8-21(4)17-18(27)20(2,3)10-22(17,29)7-12(9-24)23(15,21)30/h5-7,9,15,17-18,25-27,29-30H,8,10H2,1-4H3/t15-,17-,18-,21-,22+,23+/m1/s1
InChI Key BYWJNFQCWYEWHX-KLMFUOAUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H28O8
Molecular Weight 432.50 g/mol
Exact Mass 432.17841785 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 1.35
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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103847-15-0
[(2R,2aS,4aR,7R,7aS,7bR)-3-formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate
((2R,2aS,4aR,7R,7aS,7bR)-3-formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta(e)inden-2-yl) 2,4-dihydroxy-6-methylbenzoate
3-Formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-1H,2H,2ah,4ah,5H,6H,7H,7ah,7BH-cyclobuta(e)inden-2-yl 2,4-dihydroxy-6-methylbenzoic acid
3-Formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-1H,2H,2ah,4ah,5H,6H,7H,7ah,7BH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoic acid
RefChem:156395
Melledonal
(2r,2as,4ar,7r,7as,7br)-3-formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1h-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate
CHEMBL1078143
DTXSID40908632
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of melledonal A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9877 98.77%
Caco-2 - 0.6111 61.11%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6820 68.20%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.8805 88.05%
OATP1B3 inhibitior + 0.8034 80.34%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8443 84.43%
P-glycoprotein inhibitior - 0.5965 59.65%
P-glycoprotein substrate - 0.5535 55.35%
CYP3A4 substrate + 0.6709 67.09%
CYP2C9 substrate - 0.8035 80.35%
CYP2D6 substrate - 0.8674 86.74%
CYP3A4 inhibition - 0.8197 81.97%
CYP2C9 inhibition - 0.5476 54.76%
CYP2C19 inhibition - 0.5622 56.22%
CYP2D6 inhibition - 0.8992 89.92%
CYP1A2 inhibition + 0.5316 53.16%
CYP2C8 inhibition + 0.8130 81.30%
CYP inhibitory promiscuity - 0.7357 73.57%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5202 52.02%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.8778 87.78%
Skin irritation - 0.6566 65.66%
Skin corrosion - 0.9295 92.95%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6572 65.72%
Micronuclear - 0.5600 56.00%
Hepatotoxicity + 0.5420 54.20%
skin sensitisation - 0.6967 69.67%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.4947 49.47%
Acute Oral Toxicity (c) I 0.3896 38.96%
Estrogen receptor binding + 0.7850 78.50%
Androgen receptor binding + 0.7120 71.20%
Thyroid receptor binding + 0.7572 75.72%
Glucocorticoid receptor binding + 0.7941 79.41%
Aromatase binding + 0.7772 77.72%
PPAR gamma + 0.6471 64.71%
Honey bee toxicity - 0.8071 80.71%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6600 66.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.10% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.86% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.88% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.86% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.51% 89.00%
CHEMBL3194 P02766 Transthyretin 90.16% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.00% 86.33%
CHEMBL4208 P20618 Proteasome component C5 88.71% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.29% 91.07%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.88% 94.45%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 87.76% 98.11%
CHEMBL340 P08684 Cytochrome P450 3A4 85.81% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.72% 100.00%
CHEMBL2581 P07339 Cathepsin D 85.37% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.60% 96.95%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.89% 90.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.74% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.13% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.04% 95.50%

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 190618
LOTUS LTS0151900
wikiData Q82878059