PlantaeDB Logo
Login Sign-up

3,15-Dihydroxy-16-[11-hydroxy-2-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-14-methylheptadeca-4,6,8,10,12-pentaenoic 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 4254a6b1-6464-449d-81e8-8f2ebf12d251
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
IUPAC Name 3,15-dihydroxy-16-[11-hydroxy-2-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-14-methylheptadeca-4,6,8,10,12-pentaenoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H64O9/c1-10-25(2)21-27(4)37(46)31(8)39-29(6)33(47-9)24-40(49-39)34(42)22-28(5)38(48-40)30(7)36(45)26(3)19-17-15-13-11-12-14-16-18-20-32(41)23-35(43)44/h10-20,26-34,36-39,41-42,45-46H,21-24H2,1-9H3,(H,43,44)
InChI Key PSVPDXVFSGXMBY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C40H64O9
Molecular Weight 688.90 g/mol
Exact Mass 688.45503361 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 6.80
Atomic LogP (AlogP) 6.15
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 17

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 3,15-Dihydroxy-16-[11-hydroxy-2-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-14-methylheptadeca-4,6,8,10,12-pentaenoic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8199 81.99%
Caco-2 - 0.8686 86.86%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5478 54.78%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8569 85.69%
OATP1B3 inhibitior + 0.8727 87.27%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8565 85.65%
P-glycoprotein inhibitior + 0.6777 67.77%
P-glycoprotein substrate + 0.5665 56.65%
CYP3A4 substrate + 0.7011 70.11%
CYP2C9 substrate - 0.8042 80.42%
CYP2D6 substrate - 0.8778 87.78%
CYP3A4 inhibition - 0.8735 87.35%
CYP2C9 inhibition - 0.9265 92.65%
CYP2C19 inhibition - 0.8864 88.64%
CYP2D6 inhibition - 0.9293 92.93%
CYP1A2 inhibition - 0.9468 94.68%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9335 93.35%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5795 57.95%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9223 92.23%
Skin irritation - 0.6379 63.79%
Skin corrosion - 0.9469 94.69%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7307 73.07%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8091 80.91%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6364 63.64%
Acute Oral Toxicity (c) III 0.5093 50.93%
Estrogen receptor binding + 0.7419 74.19%
Androgen receptor binding + 0.6438 64.38%
Thyroid receptor binding + 0.5388 53.88%
Glucocorticoid receptor binding + 0.6476 64.76%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.6969 69.69%
Honey bee toxicity - 0.7202 72.02%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6351 63.51%
Fish aquatic toxicity + 0.8867 88.67%

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 98.65% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.49% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.47% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 95.44% 90.17%
CHEMBL2581 P07339 Cathepsin D 94.94% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 94.43% 96.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 93.61% 98.75%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.03% 97.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.03% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.13% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.77% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.72% 96.47%
CHEMBL3776 Q14790 Caspase-8 85.99% 97.06%
CHEMBL340 P08684 Cytochrome P450 3A4 85.90% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.47% 95.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.40% 95.71%
CHEMBL3401 O75469 Pregnane X receptor 83.18% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.11% 93.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.91% 91.07%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.27% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.69% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.30% 86.33%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.18% 94.62%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 80.95% 99.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.92% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.10% 96.61%

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 163062292
LOTUS LTS0255812
wikiData Q104195391