PlantaeDB Logo
Login Sign-up

[(3Z,3aS,5aR,6S,7S,9aR,9bS)-3-[(3E,5E,7S)-7-acetyloxy-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-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 1022ef40-fcd1-4db3-9f96-25778478c818
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3Z,3aS,5aR,6S,7S,9aR,9bS)-3-[(3E,5E,7S)-7-acetyloxy-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H50O6/c1-21(2)13-14-27(39-24(5)36)22(3)11-10-12-23(4)31-26(38)19-29-32(7)18-16-30(40-25(6)37)34(9,20-35)28(32)15-17-33(29,31)8/h10-13,27-30,35H,14-20H2,1-9H3/b12-10+,22-11+,31-23+/t27-,28+,29-,30-,32-,33-,34+/m0/s1
InChI Key ZFNWQRALNVEBDQ-JVSWWXGHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H50O6
Molecular Weight 554.80 g/mol
Exact Mass 554.36073931 g/mol
Topological Polar Surface Area (TPSA) 89.90 Ų
XlogP 7.50
Atomic LogP (AlogP) 6.83
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

Top
(E/Z)-29-hydroxystelliferin E

2D Structure

Top
2D Structure of [(3Z,3aS,5aR,6S,7S,9aR,9bS)-3-[(3E,5E,7S)-7-acetyloxy-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9866 98.66%
Caco-2 - 0.7333 73.33%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8629 86.29%
OATP2B1 inhibitior - 0.7142 71.42%
OATP1B1 inhibitior + 0.8280 82.80%
OATP1B3 inhibitior + 0.8120 81.20%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9963 99.63%
P-glycoprotein inhibitior + 0.8521 85.21%
P-glycoprotein substrate - 0.5674 56.74%
CYP3A4 substrate + 0.7202 72.02%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9157 91.57%
CYP3A4 inhibition - 0.8390 83.90%
CYP2C9 inhibition - 0.7768 77.68%
CYP2C19 inhibition - 0.8979 89.79%
CYP2D6 inhibition - 0.9437 94.37%
CYP1A2 inhibition - 0.7357 73.57%
CYP2C8 inhibition + 0.5264 52.64%
CYP inhibitory promiscuity - 0.8053 80.53%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6371 63.71%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.9268 92.68%
Skin irritation + 0.5899 58.99%
Skin corrosion - 0.9674 96.74%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8880 88.80%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.8619 86.19%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.6136 61.36%
Acute Oral Toxicity (c) III 0.6857 68.57%
Estrogen receptor binding + 0.8137 81.37%
Androgen receptor binding + 0.5991 59.91%
Thyroid receptor binding + 0.6137 61.37%
Glucocorticoid receptor binding + 0.8275 82.75%
Aromatase binding + 0.7591 75.91%
PPAR gamma + 0.6875 68.75%
Honey bee toxicity - 0.7017 70.17%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9956 99.56%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.48% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.05% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.45% 82.69%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.52% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.06% 95.89%
CHEMBL2581 P07339 Cathepsin D 88.00% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.27% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 85.87% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.45% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 85.34% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.91% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.80% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.33% 97.09%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.25% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.11% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.26% 89.00%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 83.19% 92.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.71% 99.17%
CHEMBL299 P17252 Protein kinase C alpha 82.20% 98.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.54% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.24% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.01% 95.89%

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 10674298
LOTUS LTS0220637
wikiData Q105374475