PlantaeDB Logo
Login Sign-up

9-Formyl-2-[[10-hydroxy-6-methoxy-2-(8-methoxy-8-oxooctyl)-7-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

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 e017afe0-2ce9-4f19-9094-1f566300cf61
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name 9-formyl-2-[[10-hydroxy-6-methoxy-2-(8-methoxy-8-oxooctyl)-7-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILES (Canonical) CC1CCC2C1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)COC5C(C6(C(C(O5)C)OC)OC(C(=O)O6)CCCCCCCC(=O)OC)O
SMILES (Isomeric) CC1CCC2C1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)COC5C(C6(C(C(O5)C)OC)OC(C(=O)O6)CCCCCCCC(=O)OC)O
InChI InChI=1S/C38H56O12/c1-21(2)27-16-24-17-35(19-39)26-15-14-22(3)25(26)18-36(24,37(27,35)34(43)44)20-47-33-30(41)38(31(46-6)23(4)48-33)49-28(32(42)50-38)12-10-8-7-9-11-13-29(40)45-5/h16,19,21-26,28,30-31,33,41H,7-15,17-18,20H2,1-6H3,(H,43,44)
InChI Key BKDSMLUZRZVIPA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C38H56O12
Molecular Weight 704.80 g/mol
Exact Mass 704.37717722 g/mol
Topological Polar Surface Area (TPSA) 164.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.59
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 15

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 9-Formyl-2-[[10-hydroxy-6-methoxy-2-(8-methoxy-8-oxooctyl)-7-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9395 93.95%
Caco-2 - 0.8469 84.69%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8538 85.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8300 83.00%
OATP1B3 inhibitior + 0.9443 94.43%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8285 82.85%
P-glycoprotein inhibitior + 0.7828 78.28%
P-glycoprotein substrate + 0.7322 73.22%
CYP3A4 substrate + 0.7370 73.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8790 87.90%
CYP3A4 inhibition - 0.8723 87.23%
CYP2C9 inhibition - 0.8052 80.52%
CYP2C19 inhibition - 0.8928 89.28%
CYP2D6 inhibition - 0.9363 93.63%
CYP1A2 inhibition - 0.8229 82.29%
CYP2C8 inhibition + 0.7531 75.31%
CYP inhibitory promiscuity - 0.8620 86.20%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4884 48.84%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9176 91.76%
Skin irritation - 0.5524 55.24%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4298 42.98%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.5052 50.52%
skin sensitisation - 0.8824 88.24%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.6075 60.75%
Acute Oral Toxicity (c) I 0.6435 64.35%
Estrogen receptor binding + 0.7653 76.53%
Androgen receptor binding + 0.7536 75.36%
Thyroid receptor binding - 0.5201 52.01%
Glucocorticoid receptor binding + 0.7601 76.01%
Aromatase binding + 0.6390 63.90%
PPAR gamma + 0.7114 71.14%
Honey bee toxicity - 0.6993 69.93%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9815 98.15%

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 99.55% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.05% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.95% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.35% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.24% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.87% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.36% 96.77%
CHEMBL221 P23219 Cyclooxygenase-1 91.57% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 90.60% 94.73%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.77% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 89.73% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.24% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.85% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.40% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.03% 86.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.90% 95.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.86% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.60% 91.07%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.53% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.48% 89.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.20% 85.31%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 82.90% 94.97%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.79% 95.89%
CHEMBL4208 P20618 Proteasome component C5 80.39% 90.00%

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.
There are no matching plants.

Cross-Links

Top
PubChem 162814087
LOTUS LTS0240479
wikiData Q103816805