PlantaeDB Logo
Login Sign-up

3-[3,4-Dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-(3-hydroxy-2,6,8,10,12-pentamethyloctadeca-4,6,9-trien-2-yl)pyran-2-one

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 fe50d1b9-92b8-4f1a-9467-61964e11170e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name 3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-(3-hydroxy-2,6,8,10,12-pentamethyloctadeca-4,6,9-trien-2-yl)pyran-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H54O8/c1-8-9-10-11-12-21(2)15-23(4)17-24(5)16-22(3)13-14-28(38)34(6,7)29-19-26(36)30(33(40)42-29)32-31(39)27(37)18-25(20-35)41-32/h13-14,16-17,19,21,24-25,27-28,31-32,35-39H,8-12,15,18,20H2,1-7H3
InChI Key MRMMGDLQIQYRDA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H54O8
Molecular Weight 590.80 g/mol
Exact Mass 590.38186868 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 5.61
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 15

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 3-[3,4-Dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-(3-hydroxy-2,6,8,10,12-pentamethyloctadeca-4,6,9-trien-2-yl)pyran-2-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9605 96.05%
Caco-2 - 0.8274 82.74%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8844 88.44%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8729 87.29%
OATP1B3 inhibitior + 0.8292 82.92%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7276 72.76%
BSEP inhibitior + 0.8855 88.55%
P-glycoprotein inhibitior + 0.7114 71.14%
P-glycoprotein substrate + 0.7273 72.73%
CYP3A4 substrate + 0.6921 69.21%
CYP2C9 substrate + 0.6321 63.21%
CYP2D6 substrate - 0.8609 86.09%
CYP3A4 inhibition + 0.5641 56.41%
CYP2C9 inhibition - 0.7778 77.78%
CYP2C19 inhibition - 0.7149 71.49%
CYP2D6 inhibition - 0.9207 92.07%
CYP1A2 inhibition - 0.7015 70.15%
CYP2C8 inhibition + 0.6708 67.08%
CYP inhibitory promiscuity - 0.8553 85.53%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6417 64.17%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9181 91.81%
Skin irritation - 0.7090 70.90%
Skin corrosion - 0.9540 95.40%
Ames mutagenesis - 0.6282 62.82%
Human Ether-a-go-go-Related Gene inhibition + 0.7118 71.18%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5073 50.73%
skin sensitisation - 0.8341 83.41%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.5761 57.61%
Acute Oral Toxicity (c) III 0.4660 46.60%
Estrogen receptor binding + 0.8064 80.64%
Androgen receptor binding + 0.6715 67.15%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7218 72.18%
Aromatase binding + 0.6464 64.64%
PPAR gamma + 0.6562 65.62%
Honey bee toxicity - 0.7948 79.48%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5779 57.79%
Fish aquatic toxicity + 0.9934 99.34%

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%
CHEMBL2581 P07339 Cathepsin D 99.21% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 98.51% 83.82%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.91% 97.29%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.55% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.54% 99.17%
CHEMBL2996 Q05655 Protein kinase C delta 94.10% 97.79%
CHEMBL3401 O75469 Pregnane X receptor 94.08% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.99% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.78% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.40% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.90% 90.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.65% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.37% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.14% 97.09%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 89.91% 97.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.37% 86.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.11% 93.99%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.83% 92.88%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.73% 99.23%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.57% 89.34%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.77% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.39% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.77% 90.08%
CHEMBL4581 P52732 Kinesin-like protein 1 83.60% 93.18%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.48% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.46% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 80.62% 91.49%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.35% 96.95%

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 76170448
LOTUS LTS0155175
wikiData Q104172008