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malleastrone 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 c867cf0f-5348-4f7a-8bb2-06d4b38f2961
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [(1R,2R,3R,4R,5R,6S,8R,10R,11R,13R,16S,20R)-13-acetyloxy-6-(furan-3-yl)-3-hydroxy-1,5,11,16-tetramethyl-12,17-dioxo-9,14-dioxahexacyclo[11.6.1.02,11.05,10.08,10.016,20]icos-18-en-4-yl] 2-methylpropanoate
SMILES (Canonical) CC(C)C(=O)OC1C(C2C3(C=CC(=O)C4(C3C(C(=O)C2(C56C1(C(CC5O6)C7=COC=C7)C)C)(OC4)OC(=O)C)C)C)O
SMILES (Isomeric) CC(C)C(=O)O[C@H]1[C@@H]([C@@H]2[C@]3(C=CC(=O)[C@]4([C@@H]3[C@@](C(=O)[C@]2([C@]56[C@@]1([C@@H](C[C@H]5O6)C7=COC=C7)C)C)(OC4)OC(=O)C)C)C)O
InChI InChI=1S/C32H38O10/c1-15(2)24(36)40-23-21(35)22-27(4)10-8-19(34)28(5)14-39-31(25(27)28,41-16(3)33)26(37)30(22,7)32-20(42-32)12-18(29(23,32)6)17-9-11-38-13-17/h8-11,13,15,18,20-23,25,35H,12,14H2,1-7H3/t18-,20+,21+,22+,23-,25+,27+,28-,29+,30-,31+,32+/m0/s1
InChI Key JIUKIVAGRWWTFK-WYJUJRFNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H38O10
Molecular Weight 582.60 g/mol
Exact Mass 582.24649740 g/mol
Topological Polar Surface Area (TPSA) 142.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.12
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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CHEMBL257120
[(1R,2R,3R,4R,5R,6S,8R,10R,11R,13R,16S,20R)-13-acetyloxy-6-(furan-3-yl)-3-hydroxy-1,5,11,16-tetramethyl-12,17-dioxo-9,14-dioxahexacyclo[11.6.1.02,11.05,10.08,10.016,20]icos-18-en-4-yl] 2-methylpropanoate

2D Structure

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2D Structure of malleastrone A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9800 98.00%
Caco-2 - 0.7938 79.38%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7671 76.71%
OATP2B1 inhibitior - 0.8569 85.69%
OATP1B1 inhibitior + 0.7622 76.22%
OATP1B3 inhibitior - 0.3894 38.94%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9514 95.14%
P-glycoprotein inhibitior + 0.7988 79.88%
P-glycoprotein substrate + 0.6577 65.77%
CYP3A4 substrate + 0.7036 70.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8674 86.74%
CYP3A4 inhibition + 0.6644 66.44%
CYP2C9 inhibition - 0.7289 72.89%
CYP2C19 inhibition - 0.7995 79.95%
CYP2D6 inhibition - 0.9269 92.69%
CYP1A2 inhibition - 0.8789 87.89%
CYP2C8 inhibition + 0.6602 66.02%
CYP inhibitory promiscuity - 0.8185 81.85%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4572 45.72%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.8798 87.98%
Skin irritation - 0.7458 74.58%
Skin corrosion - 0.9187 91.87%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4567 45.67%
Micronuclear - 0.5600 56.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.7537 75.37%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity + 0.5472 54.72%
Acute Oral Toxicity (c) I 0.3914 39.14%
Estrogen receptor binding + 0.8018 80.18%
Androgen receptor binding + 0.7771 77.71%
Thyroid receptor binding + 0.6540 65.40%
Glucocorticoid receptor binding + 0.7942 79.42%
Aromatase binding + 0.6583 65.83%
PPAR gamma + 0.7153 71.53%
Honey bee toxicity - 0.6965 69.65%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9832 98.32%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.54% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.33% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.26% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.40% 85.14%
CHEMBL2581 P07339 Cathepsin D 94.50% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.08% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.67% 96.77%
CHEMBL221 P23219 Cyclooxygenase-1 92.65% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 90.51% 91.19%
CHEMBL2996 Q05655 Protein kinase C delta 89.99% 97.79%
CHEMBL3922 P50579 Methionine aminopeptidase 2 89.15% 97.28%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 88.70% 94.23%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 88.04% 94.08%
CHEMBL230 P35354 Cyclooxygenase-2 87.82% 89.63%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.54% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.46% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.41% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.25% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.38% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.07% 95.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.33% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.09% 94.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.78% 95.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.71% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 82.91% 94.73%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.84% 94.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.83% 99.23%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.64% 91.24%
CHEMBL4208 P20618 Proteasome component C5 81.17% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.85% 92.62%

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 24854377
LOTUS LTS0001649
wikiData Q105129340