PlantaeDB Logo
Login Sign-up

[3,4,5-Trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl 5-(3,8-dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl)-3-methylpenta-2,4-dienoate

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 ad1411d6-f46d-4ba3-9928-75f7d90aa293
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Abscisic acids and derivatives
IUPAC Name [3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl 5-(3,8-dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl)-3-methylpenta-2,4-dienoate
SMILES (Canonical) CC(=CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C(C(=C2)OC)OC)O)O)O)O)C=CC3(C4(CC(CC3(OC4=O)C)O)C)O
SMILES (Isomeric) CC(=CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C(C(=C2)OC)OC)O)O)O)O)C=CC3(C4(CC(CC3(OC4=O)C)O)C)O
InChI InChI=1S/C29H38O14/c1-14(6-7-29(37)27(2)11-15(30)12-28(29,3)43-26(27)36)8-20(32)40-13-19-21(33)22(34)23(35)25(42-19)41-16-9-17(31)24(39-5)18(10-16)38-4/h6-10,15,19,21-23,25,30-31,33-35,37H,11-13H2,1-5H3
InChI Key FPVSLOSXBHPOTE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H38O14
Molecular Weight 610.60 g/mol
Exact Mass 610.22615588 g/mol
Topological Polar Surface Area (TPSA) 211.00 Ų
XlogP 0.20
Atomic LogP (AlogP) -0.15
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [3,4,5-Trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl 5-(3,8-dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl)-3-methylpenta-2,4-dienoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7824 78.24%
Caco-2 - 0.8628 86.28%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6077 60.77%
OATP2B1 inhibitior - 0.7162 71.62%
OATP1B1 inhibitior + 0.8832 88.32%
OATP1B3 inhibitior + 0.8942 89.42%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8556 85.56%
P-glycoprotein inhibitior + 0.6828 68.28%
P-glycoprotein substrate + 0.5227 52.27%
CYP3A4 substrate + 0.7150 71.50%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8757 87.57%
CYP3A4 inhibition - 0.8007 80.07%
CYP2C9 inhibition - 0.7469 74.69%
CYP2C19 inhibition - 0.7809 78.09%
CYP2D6 inhibition - 0.9135 91.35%
CYP1A2 inhibition - 0.7781 77.81%
CYP2C8 inhibition + 0.7054 70.54%
CYP inhibitory promiscuity - 0.8694 86.94%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5832 58.32%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9135 91.35%
Skin irritation - 0.7468 74.68%
Skin corrosion - 0.9406 94.06%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.5341 53.41%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8071 80.71%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.7352 73.52%
Acute Oral Toxicity (c) I 0.3942 39.42%
Estrogen receptor binding + 0.7473 74.73%
Androgen receptor binding + 0.6745 67.45%
Thyroid receptor binding + 0.5687 56.87%
Glucocorticoid receptor binding + 0.7485 74.85%
Aromatase binding + 0.6280 62.80%
PPAR gamma + 0.6853 68.53%
Honey bee toxicity - 0.7352 73.52%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9739 97.39%

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 99.73% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.80% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.40% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.38% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.86% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.07% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.67% 91.07%
CHEMBL4208 P20618 Proteasome component C5 90.93% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.14% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.95% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.19% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.95% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 86.63% 94.73%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.04% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.82% 97.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.75% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.93% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.70% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 82.45% 92.50%
CHEMBL1937 Q92769 Histone deacetylase 2 82.41% 94.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.36% 92.62%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.95% 94.80%
CHEMBL340 P08684 Cytochrome P450 3A4 81.77% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.11% 95.50%

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.
Litsea glutinosa

Cross-Links

Top
PubChem 162882112
LOTUS LTS0176436
wikiData Q104999431