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[(1R,2R,5S,6R,10R,11S,12R,15R,16R,18S,19R)-16-acetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] (E)-3-phenylprop-2-enoate

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 65c0d8cc-895e-461f-91b4-4bd22c917ab8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [(1R,2R,5S,6R,10R,11S,12R,15R,16R,18S,19R)-16-acetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] (E)-3-phenylprop-2-enoate
SMILES (Canonical) CC(=O)OC1CC(C2(C3CCC4(C(CC=C4C3(C(C5C2C1(CO5)C)O)C)C6=COC=C6)C)C)OC(=O)C=CC7=CC=CC=C7
SMILES (Isomeric) CC(=O)O[C@@H]1C[C@@H]([C@@]2([C@H]3CC[C@]4([C@@H](CC=C4[C@@]3([C@@H]([C@H]5[C@H]2[C@@]1(CO5)C)O)C)C6=COC=C6)C)C)OC(=O)/C=C/C7=CC=CC=C7
InChI InChI=1S/C37H44O7/c1-22(38)43-28-19-29(44-30(39)14-11-23-9-7-6-8-10-23)37(5)27-15-17-34(2)25(24-16-18-41-20-24)12-13-26(34)36(27,4)33(40)31-32(37)35(28,3)21-42-31/h6-11,13-14,16,18,20,25,27-29,31-33,40H,12,15,17,19,21H2,1-5H3/b14-11+/t25-,27-,28+,29-,31+,32-,33+,34-,35+,36-,37-/m0/s1
InChI Key URQZJLPVQSJQOL-ISWXVQJLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H44O7
Molecular Weight 600.70 g/mol
Exact Mass 600.30870374 g/mol
Topological Polar Surface Area (TPSA) 95.20 Ų
XlogP 6.30
Atomic LogP (AlogP) 6.48
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,5S,6R,10R,11S,12R,15R,16R,18S,19R)-16-acetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] (E)-3-phenylprop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9878 98.78%
Caco-2 - 0.8038 80.38%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8595 85.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7284 72.84%
OATP1B3 inhibitior + 0.8499 84.99%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9968 99.68%
P-glycoprotein inhibitior + 0.8409 84.09%
P-glycoprotein substrate + 0.5825 58.25%
CYP3A4 substrate + 0.7284 72.84%
CYP2C9 substrate - 0.8214 82.14%
CYP2D6 substrate - 0.8743 87.43%
CYP3A4 inhibition - 0.6055 60.55%
CYP2C9 inhibition - 0.8100 81.00%
CYP2C19 inhibition - 0.8966 89.66%
CYP2D6 inhibition - 0.9314 93.14%
CYP1A2 inhibition - 0.6773 67.73%
CYP2C8 inhibition + 0.8539 85.39%
CYP inhibitory promiscuity - 0.7937 79.37%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Danger 0.4643 46.43%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9266 92.66%
Skin irritation - 0.5543 55.43%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8688 86.88%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.5481 54.81%
skin sensitisation - 0.9157 91.57%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.6927 69.27%
Acute Oral Toxicity (c) I 0.5879 58.79%
Estrogen receptor binding + 0.8458 84.58%
Androgen receptor binding + 0.7286 72.86%
Thyroid receptor binding + 0.6725 67.25%
Glucocorticoid receptor binding + 0.8304 83.04%
Aromatase binding + 0.6706 67.06%
PPAR gamma + 0.7559 75.59%
Honey bee toxicity - 0.6945 69.45%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5200 52.00%
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 98.80% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.01% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.43% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.04% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 94.00% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.62% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 93.24% 94.62%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 91.54% 94.08%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.20% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.89% 89.00%
CHEMBL5028 O14672 ADAM10 90.68% 97.50%
CHEMBL2581 P07339 Cathepsin D 89.09% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.18% 99.23%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 87.12% 89.44%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.37% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 84.89% 91.19%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.61% 94.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.08% 93.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.65% 92.62%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.88% 83.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.70% 91.07%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.97% 82.69%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.79% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.19% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.64% 97.14%

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.
Melia volkensii

Cross-Links

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PubChem 10461204
LOTUS LTS0259617
wikiData Q105277982