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Malleastrone B

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 88e4c291-81dd-4607-8884-7fdd8dce46b0
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] (2S)-2-methylbutanoate
SMILES (Canonical) CCC(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@H](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/C33H40O10/c1-8-16(2)25(37)41-24-22(36)23-28(4)11-9-20(35)29(5)15-40-32(26(28)29,42-17(3)34)27(38)31(23,7)33-21(43-33)13-19(30(24,33)6)18-10-12-39-14-18/h9-12,14,16,19,21-24,26,36H,8,13,15H2,1-7H3/t16-,19-,21+,22+,23+,24-,26+,28+,29-,30+,31-,32+,33+/m0/s1
InChI Key RDMOWPHFYJPTPP-SSZAIHIRSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C33H40O10
Molecular Weight 596.70 g/mol
Exact Mass 596.26214747 g/mol
Topological Polar Surface Area (TPSA) 142.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.51
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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CHEMBL255498
[(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] (2S)-2-methylbutanoate

2D Structure

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2D Structure of Malleastrone B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9847 98.47%
Caco-2 - 0.7848 78.48%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6811 68.11%
OATP2B1 inhibitior - 0.7193 71.93%
OATP1B1 inhibitior + 0.7475 74.75%
OATP1B3 inhibitior - 0.3603 36.03%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9740 97.40%
P-glycoprotein inhibitior + 0.8196 81.96%
P-glycoprotein substrate + 0.6990 69.90%
CYP3A4 substrate + 0.7029 70.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8674 86.74%
CYP3A4 inhibition + 0.5275 52.75%
CYP2C9 inhibition - 0.7456 74.56%
CYP2C19 inhibition - 0.8001 80.01%
CYP2D6 inhibition - 0.9527 95.27%
CYP1A2 inhibition - 0.8766 87.66%
CYP2C8 inhibition + 0.6959 69.59%
CYP inhibitory promiscuity - 0.6420 64.20%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5004 50.04%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.8974 89.74%
Skin irritation - 0.7151 71.51%
Skin corrosion - 0.9289 92.89%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3689 36.89%
Micronuclear - 0.5500 55.00%
Hepatotoxicity + 0.6304 63.04%
skin sensitisation - 0.7830 78.30%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.6694 66.94%
Acute Oral Toxicity (c) III 0.3777 37.77%
Estrogen receptor binding + 0.7732 77.32%
Androgen receptor binding + 0.7758 77.58%
Thyroid receptor binding + 0.6266 62.66%
Glucocorticoid receptor binding + 0.8014 80.14%
Aromatase binding + 0.6954 69.54%
PPAR gamma + 0.7046 70.46%
Honey bee toxicity - 0.7301 73.01%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9831 98.31%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.22% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.86% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.19% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.03% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.89% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 95.79% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.86% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 94.77% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.09% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.70% 96.77%
CHEMBL3922 P50579 Methionine aminopeptidase 2 91.28% 97.28%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.04% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 86.74% 91.19%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 86.16% 94.23%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.64% 95.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.32% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.53% 95.89%
CHEMBL230 P35354 Cyclooxygenase-2 84.47% 89.63%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.46% 94.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.07% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.10% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.03% 91.07%
CHEMBL3401 O75469 Pregnane X receptor 83.02% 94.73%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.85% 89.34%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.62% 91.24%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.22% 96.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.77% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.08% 95.56%
CHEMBL4208 P20618 Proteasome component C5 80.87% 90.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.47% 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 24854445
LOTUS LTS0244824
wikiData Q105234327