PlantaeDB Logo
Login Sign-up

[9,16,22-Trihydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.02,6.02,14.08,13.010,12.017,19.020,27.022,26]heptacosa-1(27),5,25-trien-9-yl]methyl 2-methylbut-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

Top
Internal ID 122d8de9-71de-45ee-8375-856dd3ccb5e6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [9,16,22-trihydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.02,6.02,14.08,13.010,12.017,19.020,27.022,26]heptacosa-1(27),5,25-trien-9-yl]methyl 2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OCC1(C2CC2C3(C1CC4=C(C(=O)OC45C3CC6(C7CC7C8(C6=C5C9=C(C(=O)OC9(C8=O)O)C)C)O)CO)C)O
SMILES (Isomeric) CC=C(C)C(=O)OCC1(C2CC2C3(C1CC4=C(C(=O)OC45C3CC6(C7CC7C8(C6=C5C9=C(C(=O)OC9(C8=O)O)C)C)O)CO)C)O
InChI InChI=1S/C35H38O11/c1-6-13(2)26(37)44-12-33(42)20-7-17(20)30(4)21(33)9-16-15(11-36)28(39)45-34(16)22(30)10-32(41)19-8-18(19)31(5)25(32)24(34)23-14(3)27(38)46-35(23,43)29(31)40/h6,17-22,36,41-43H,7-12H2,1-5H3
InChI Key ZQLYMESAUXEDKH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H38O11
Molecular Weight 634.70 g/mol
Exact Mass 634.24141202 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP -0.10
Atomic LogP (AlogP) 1.34
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [9,16,22-Trihydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.02,6.02,14.08,13.010,12.017,19.020,27.022,26]heptacosa-1(27),5,25-trien-9-yl]methyl 2-methylbut-2-enoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9688 96.88%
Caco-2 - 0.8045 80.45%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8204 82.04%
OATP2B1 inhibitior - 0.8623 86.23%
OATP1B1 inhibitior + 0.8156 81.56%
OATP1B3 inhibitior + 0.9421 94.21%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8390 83.90%
P-glycoprotein inhibitior + 0.7573 75.73%
P-glycoprotein substrate + 0.6037 60.37%
CYP3A4 substrate + 0.7315 73.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8818 88.18%
CYP3A4 inhibition - 0.6207 62.07%
CYP2C9 inhibition - 0.8622 86.22%
CYP2C19 inhibition - 0.9063 90.63%
CYP2D6 inhibition - 0.9467 94.67%
CYP1A2 inhibition - 0.8969 89.69%
CYP2C8 inhibition + 0.6438 64.38%
CYP inhibitory promiscuity - 0.8552 85.52%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Danger 0.5018 50.18%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9189 91.89%
Skin irritation - 0.5383 53.83%
Skin corrosion - 0.9412 94.12%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4793 47.93%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8765 87.65%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.5935 59.35%
Acute Oral Toxicity (c) I 0.4641 46.41%
Estrogen receptor binding + 0.7836 78.36%
Androgen receptor binding + 0.7520 75.20%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7911 79.11%
Aromatase binding + 0.7857 78.57%
PPAR gamma + 0.7273 72.73%
Honey bee toxicity - 0.6453 64.53%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9708 97.08%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.26% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.96% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.74% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.70% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.58% 97.25%
CHEMBL2581 P07339 Cathepsin D 93.34% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.18% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.62% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 90.50% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.82% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.30% 96.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.27% 91.24%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.94% 96.61%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.12% 97.14%
CHEMBL1937 Q92769 Histone deacetylase 2 83.79% 94.75%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.07% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.40% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.46% 91.07%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.24% 89.34%
CHEMBL2996 Q05655 Protein kinase C delta 80.44% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 80.07% 90.17%

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.
Chloranthus multistachys

Cross-Links

Top
PubChem 75216094
LOTUS LTS0209254
wikiData Q105381538