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[(1R,2R,4S,7S,8R,9R,10R,12S,16S,21R)-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-5,14,19-trioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] 3-methylbutanoate

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 4be0a580-91e2-4a56-9304-4dd3a22b1ce5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [(1R,2R,4S,7S,8R,9R,10R,12S,16S,21R)-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-5,14,19-trioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] 3-methylbutanoate
SMILES (Canonical) CC(C)CC(=O)OC1C2C(C(=C)C3(C1(C(CC3=O)C4=COC=C4)C)O)C5(C6CC(=O)OCC6(OC(=O)CC5O2)C)C
SMILES (Isomeric) CC(C)CC(=O)O[C@H]1[C@H]2[C@@H](C(=C)[C@@]3([C@@]1([C@@H](CC3=O)C4=COC=C4)C)O)[C@@]5([C@H]6CC(=O)OC[C@]6(OC(=O)C[C@@H]5O2)C)C
InChI InChI=1S/C31H38O10/c1-15(2)9-23(34)40-27-26-25(16(3)31(36)20(32)10-18(30(27,31)6)17-7-8-37-13-17)29(5)19-11-22(33)38-14-28(19,4)41-24(35)12-21(29)39-26/h7-8,13,15,18-19,21,25-27,36H,3,9-12,14H2,1-2,4-6H3/t18-,19-,21-,25+,26+,27-,28+,29+,30+,31+/m0/s1
InChI Key ULYJPGZRBXBUMU-OTLPESSXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H38O10
Molecular Weight 570.60 g/mol
Exact Mass 570.24649740 g/mol
Topological Polar Surface Area (TPSA) 139.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 3.26
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,4S,7S,8R,9R,10R,12S,16S,21R)-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-5,14,19-trioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] 3-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9812 98.12%
Caco-2 - 0.7905 79.05%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8220 82.20%
OATP2B1 inhibitior - 0.8619 86.19%
OATP1B1 inhibitior + 0.7233 72.33%
OATP1B3 inhibitior - 0.4817 48.17%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8114 81.14%
BSEP inhibitior + 0.9665 96.65%
P-glycoprotein inhibitior + 0.7679 76.79%
P-glycoprotein substrate + 0.6388 63.88%
CYP3A4 substrate + 0.6934 69.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8577 85.77%
CYP3A4 inhibition + 0.5868 58.68%
CYP2C9 inhibition - 0.5399 53.99%
CYP2C19 inhibition - 0.6591 65.91%
CYP2D6 inhibition - 0.9436 94.36%
CYP1A2 inhibition - 0.7894 78.94%
CYP2C8 inhibition + 0.6837 68.37%
CYP inhibitory promiscuity - 0.6845 68.45%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6215 62.15%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9095 90.95%
Skin irritation - 0.6607 66.07%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.5137 51.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4077 40.77%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.6132 61.32%
skin sensitisation - 0.8326 83.26%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.4555 45.55%
Acute Oral Toxicity (c) I 0.6690 66.90%
Estrogen receptor binding + 0.7361 73.61%
Androgen receptor binding + 0.7373 73.73%
Thyroid receptor binding + 0.5749 57.49%
Glucocorticoid receptor binding + 0.8181 81.81%
Aromatase binding + 0.7031 70.31%
PPAR gamma + 0.7124 71.24%
Honey bee toxicity - 0.7528 75.28%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6000 60.00%
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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.98% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.92% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.71% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 94.00% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.98% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.75% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 88.54% 97.79%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.35% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.28% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.71% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.66% 94.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.25% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.18% 97.09%
CHEMBL4208 P20618 Proteasome component C5 84.98% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 84.89% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.18% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 81.40% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.56% 93.00%

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.
Aphanamixis polystachya

Cross-Links

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PubChem 100938103
LOTUS LTS0162331
wikiData Q105275421