PlantaeDB Logo
Login Sign-up

Methyl 2-acetyloxy-2-[3,22-diacetyloxy-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-19-yl]acetate

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

Top
Internal ID 84df06b1-40dc-4be6-8d3a-a300495d4322
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name methyl 2-acetyloxy-2-[3,22-diacetyloxy-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-19-yl]acetate
SMILES (Canonical) CC(=O)OC1CC23C4(C(C5(CC4(C(C5OC(=O)C)C6C2(C7=CC(=O)OC(C17C)C8=COC=C8)OC(O6)(O3)C)O)C)C(C(=O)OC)OC(=O)C)C
SMILES (Isomeric) CC(=O)OC1CC23C4(C(C5(CC4(C(C5OC(=O)C)C6C2(C7=CC(=O)OC(C17C)C8=COC=C8)OC(O6)(O3)C)O)C)C(C(=O)OC)OC(=O)C)C
InChI InChI=1S/C35H40O15/c1-15(36)44-20-12-34-31(6)24(23(28(40)42-8)45-16(2)37)29(4)14-33(31,41)22(26(29)46-17(3)38)27-35(34,50-32(7,48-27)49-34)19-11-21(39)47-25(30(19,20)5)18-9-10-43-13-18/h9-11,13,20,22-27,41H,12,14H2,1-8H3
InChI Key OPGFYBVPXMGZOY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H40O15
Molecular Weight 700.70 g/mol
Exact Mass 700.23672056 g/mol
Topological Polar Surface Area (TPSA) 193.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 2.19
H-Bond Acceptor 15
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Methyl 2-acetyloxy-2-[3,22-diacetyloxy-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-19-yl]acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9909 99.09%
Caco-2 - 0.8229 82.29%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7124 71.24%
OATP2B1 inhibitior - 0.5718 57.18%
OATP1B1 inhibitior + 0.7128 71.28%
OATP1B3 inhibitior - 0.2464 24.64%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9724 97.24%
P-glycoprotein inhibitior + 0.8251 82.51%
P-glycoprotein substrate + 0.6816 68.16%
CYP3A4 substrate + 0.7304 73.04%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8761 87.61%
CYP3A4 inhibition + 0.7178 71.78%
CYP2C9 inhibition - 0.8289 82.89%
CYP2C19 inhibition - 0.8355 83.55%
CYP2D6 inhibition - 0.9125 91.25%
CYP1A2 inhibition - 0.7979 79.79%
CYP2C8 inhibition + 0.7425 74.25%
CYP inhibitory promiscuity - 0.7777 77.77%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Danger 0.4742 47.42%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.8844 88.44%
Skin irritation - 0.6425 64.25%
Skin corrosion - 0.9254 92.54%
Ames mutagenesis + 0.6022 60.22%
Human Ether-a-go-go-Related Gene inhibition + 0.6879 68.79%
Micronuclear - 0.5000 50.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8361 83.61%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.6029 60.29%
Acute Oral Toxicity (c) I 0.5618 56.18%
Estrogen receptor binding + 0.7955 79.55%
Androgen receptor binding + 0.7761 77.61%
Thyroid receptor binding + 0.6475 64.75%
Glucocorticoid receptor binding + 0.7745 77.45%
Aromatase binding + 0.7105 71.05%
PPAR gamma + 0.7639 76.39%
Honey bee toxicity - 0.6968 69.68%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9854 98.54%

Targets

Top

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.79% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.36% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.73% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.88% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.09% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.70% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.01% 91.19%
CHEMBL1951 P21397 Monoamine oxidase A 86.86% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.57% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.50% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.31% 86.33%
CHEMBL2581 P07339 Cathepsin D 85.82% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 85.64% 83.82%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.88% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.12% 97.14%
CHEMBL3038469 P24941 CDK2/Cyclin A 84.05% 91.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.73% 95.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.24% 91.24%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.82% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.59% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.33% 100.00%

Plants that contains it

Top
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

Top
PubChem 73091184
LOTUS LTS0192185
wikiData Q104401221