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[14-Acetyloxy-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-18-yl] 2-methylpropanoate

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 33e23390-84b5-45cc-9212-75407f1b8c2c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [14-acetyloxy-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-18-yl] 2-methylpropanoate
SMILES (Canonical) CC(C)C(=O)OC1C23C(CCC4(C2CC(=O)OC4C5=COC=C5)C)C6(C(C(C(C1(C6(O3)O)O)OC(=O)C)(C)C)CC(=O)OC)C
SMILES (Isomeric) CC(C)C(=O)OC1C23C(CCC4(C2CC(=O)OC4C5=COC=C5)C)C6(C(C(C(C1(C6(O3)O)O)OC(=O)C)(C)C)CC(=O)OC)C
InChI InChI=1S/C33H44O12/c1-16(2)25(37)44-27-31-19(9-11-29(6)21(31)14-23(36)43-24(29)18-10-12-41-15-18)30(7)20(13-22(35)40-8)28(4,5)26(42-17(3)34)32(27,38)33(30,39)45-31/h10,12,15-16,19-21,24,26-27,38-39H,9,11,13-14H2,1-8H3
InChI Key BMOKIURQDMYBJC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H44O12
Molecular Weight 632.70 g/mol
Exact Mass 632.28327683 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.23
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [14-Acetyloxy-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-18-yl] 2-methylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8645 86.45%
Caco-2 - 0.8125 81.25%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8248 82.48%
OATP2B1 inhibitior - 0.8589 85.89%
OATP1B1 inhibitior - 0.5086 50.86%
OATP1B3 inhibitior + 0.7927 79.27%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7871 78.71%
P-glycoprotein inhibitior + 0.7504 75.04%
P-glycoprotein substrate + 0.6341 63.41%
CYP3A4 substrate + 0.7182 71.82%
CYP2C9 substrate - 0.8026 80.26%
CYP2D6 substrate - 0.8615 86.15%
CYP3A4 inhibition - 0.5778 57.78%
CYP2C9 inhibition - 0.8327 83.27%
CYP2C19 inhibition - 0.8530 85.30%
CYP2D6 inhibition - 0.9392 93.92%
CYP1A2 inhibition - 0.8947 89.47%
CYP2C8 inhibition + 0.7118 71.18%
CYP inhibitory promiscuity - 0.9116 91.16%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5608 56.08%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.8767 87.67%
Skin irritation - 0.7047 70.47%
Skin corrosion - 0.9189 91.89%
Ames mutagenesis - 0.6770 67.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3734 37.34%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6329 63.29%
skin sensitisation - 0.9115 91.15%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5070 50.70%
Acute Oral Toxicity (c) I 0.6108 61.08%
Estrogen receptor binding + 0.7800 78.00%
Androgen receptor binding + 0.7466 74.66%
Thyroid receptor binding + 0.6133 61.33%
Glucocorticoid receptor binding + 0.7285 72.85%
Aromatase binding + 0.7218 72.18%
PPAR gamma + 0.7598 75.98%
Honey bee toxicity - 0.7330 73.30%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9837 98.37%

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 97.79% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.73% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.28% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.15% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 93.22% 97.79%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 92.29% 95.71%
CHEMBL2581 P07339 Cathepsin D 91.07% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.77% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.27% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.09% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.60% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.01% 97.25%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.21% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.92% 100.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.47% 94.00%
CHEMBL5028 O14672 ADAM10 84.35% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.08% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 81.89% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 81.49% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.32% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.93% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.57% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.42% 99.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.23% 82.69%

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.
Xylocarpus granatum

Cross-Links

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PubChem 73226710
LOTUS LTS0114858
wikiData Q104938471