PlantaeDB Logo
Login Sign-up

[11-(4-Hydroxy-5,5-dimethyloxolan-2-yl)-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7-dimethyldodeca-2,6,10-trien-5-yl] acetate

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 997ad10c-8035-4151-9b1c-b5c6fae0354c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [11-(4-hydroxy-5,5-dimethyloxolan-2-yl)-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7-dimethyldodeca-2,6,10-trien-5-yl] acetate
SMILES (Canonical) CC1=CC(=CC(=C1O)CC=C(C)CC(C=C(C)CCC=C(C)C2CC(C(O2)(C)C)O)OC(=O)C)OC
SMILES (Isomeric) CC1=CC(=CC(=C1O)CC=C(C)CC(C=C(C)CCC=C(C)C2CC(C(O2)(C)C)O)OC(=O)C)OC
InChI InChI=1S/C30H44O6/c1-19(10-9-11-21(3)27-18-28(32)30(6,7)36-27)14-26(35-23(5)31)15-20(2)12-13-24-17-25(34-8)16-22(4)29(24)33/h11-12,14,16-17,26-28,32-33H,9-10,13,15,18H2,1-8H3
InChI Key ZYDFZZLCOJUUHC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H44O6
Molecular Weight 500.70 g/mol
Exact Mass 500.31378912 g/mol
Topological Polar Surface Area (TPSA) 85.20 Ų
XlogP 6.50
Atomic LogP (AlogP) 6.12
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [11-(4-Hydroxy-5,5-dimethyloxolan-2-yl)-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7-dimethyldodeca-2,6,10-trien-5-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9913 99.13%
Caco-2 - 0.6571 65.71%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7829 78.29%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.8345 83.45%
OATP1B3 inhibitior + 0.8636 86.36%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8646 86.46%
P-glycoprotein inhibitior + 0.7963 79.63%
P-glycoprotein substrate + 0.5421 54.21%
CYP3A4 substrate + 0.6884 68.84%
CYP2C9 substrate - 0.7923 79.23%
CYP2D6 substrate - 0.7959 79.59%
CYP3A4 inhibition + 0.5839 58.39%
CYP2C9 inhibition - 0.5369 53.69%
CYP2C19 inhibition + 0.5309 53.09%
CYP2D6 inhibition - 0.9097 90.97%
CYP1A2 inhibition + 0.5933 59.33%
CYP2C8 inhibition + 0.7365 73.65%
CYP inhibitory promiscuity - 0.7371 73.71%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8828 88.28%
Carcinogenicity (trinary) Non-required 0.6052 60.52%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9377 93.77%
Skin irritation - 0.7008 70.08%
Skin corrosion - 0.9560 95.60%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4904 49.04%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.5163 51.63%
skin sensitisation - 0.7514 75.14%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7947 79.47%
Acute Oral Toxicity (c) II 0.3087 30.87%
Estrogen receptor binding + 0.7298 72.98%
Androgen receptor binding + 0.6656 66.56%
Thyroid receptor binding + 0.6310 63.10%
Glucocorticoid receptor binding + 0.8142 81.42%
Aromatase binding + 0.6351 63.51%
PPAR gamma + 0.6791 67.91%
Honey bee toxicity - 0.7092 70.92%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9922 99.22%

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 99.48% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.86% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.52% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.17% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.40% 99.15%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.17% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.70% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.95% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.94% 96.95%
CHEMBL3922 P50579 Methionine aminopeptidase 2 90.22% 97.28%
CHEMBL340 P08684 Cytochrome P450 3A4 89.81% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.38% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.30% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.61% 91.07%
CHEMBL2581 P07339 Cathepsin D 87.24% 98.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.07% 97.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.99% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 86.76% 94.73%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 83.75% 92.68%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.84% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.93% 92.62%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.48% 89.44%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.15% 85.00%

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 162882197
LOTUS LTS0057871
wikiData Q105386017