PlantaeDB Logo
Login Sign-up

Acetylstachyflin

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 8f462dba-75c6-43f4-8c27-51d1407ec215
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name [(1S,13R,14S,17S,19S)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl] acetate
SMILES (Canonical) CC1CCC2C(C(CCC23C1(CC4=C(C=C5C(=C4O3)CNC5=O)O)C)OC(=O)C)(C)C
SMILES (Isomeric) C[C@H]1CC[C@@H]2[C@]3([C@@]1(CC4=C(C=C5C(=C4O3)CNC5=O)O)C)CC[C@@H](C2(C)C)OC(=O)C
InChI InChI=1S/C25H33NO5/c1-13-6-7-19-23(3,4)20(30-14(2)27)8-9-25(19)24(13,5)11-16-18(28)10-15-17(21(16)31-25)12-26-22(15)29/h10,13,19-20,28H,6-9,11-12H2,1-5H3,(H,26,29)/t13-,19-,20-,24+,25-/m0/s1
InChI Key PYXJLZDIRGAZQG-RGXVLITJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C25H33NO5
Molecular Weight 427.50 g/mol
Exact Mass 427.23587315 g/mol
Topological Polar Surface Area (TPSA) 84.90 Ų
XlogP 4.30
Atomic LogP (AlogP) 4.11
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

Top
(hydroxy-tetramethyl-oxo-[?]yl) acetate
[(1S,13R,14S,17S,19S)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl] acetate
3H-Naphtho[1',8a':5,6]pyrano[2,3-e]isoindol-3-one, 11-(acetyloxy)-1,2,6,6a,7,8,9,9a,10,11,12,13-dodecahydro-5-hydroxy-6a,7,10,10-tetramethyl-, (6aR,7S,9aS,11S,13aS)-

2D Structure

Top
2D Structure of Acetylstachyflin

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9379 93.79%
Caco-2 - 0.5178 51.78%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7817 78.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8256 82.56%
OATP1B3 inhibitior + 0.9034 90.34%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7429 74.29%
P-glycoprotein inhibitior + 0.6346 63.46%
P-glycoprotein substrate - 0.5628 56.28%
CYP3A4 substrate + 0.6822 68.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8395 83.95%
CYP3A4 inhibition - 0.8453 84.53%
CYP2C9 inhibition - 0.8195 81.95%
CYP2C19 inhibition - 0.7616 76.16%
CYP2D6 inhibition - 0.9227 92.27%
CYP1A2 inhibition - 0.7718 77.18%
CYP2C8 inhibition + 0.6246 62.46%
CYP inhibitory promiscuity - 0.8361 83.61%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5745 57.45%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9004 90.04%
Skin irritation - 0.7913 79.13%
Skin corrosion - 0.9374 93.74%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7451 74.51%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.8650 86.50%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.4527 45.27%
Acute Oral Toxicity (c) III 0.5882 58.82%
Estrogen receptor binding + 0.7928 79.28%
Androgen receptor binding + 0.6829 68.29%
Thyroid receptor binding + 0.7537 75.37%
Glucocorticoid receptor binding + 0.8590 85.90%
Aromatase binding + 0.7829 78.29%
PPAR gamma + 0.7311 73.11%
Honey bee toxicity - 0.7287 72.87%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5150 51.50%
Fish aquatic toxicity + 0.9647 96.47%

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 99.60% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.07% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.34% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.74% 92.94%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 92.96% 95.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.95% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.70% 89.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.42% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.05% 95.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.92% 91.03%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.82% 94.80%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.58% 94.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.41% 97.28%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.03% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.96% 97.09%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 84.82% 88.84%
CHEMBL340 P08684 Cytochrome P450 3A4 84.59% 91.19%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.57% 92.88%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.73% 93.04%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.66% 100.00%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 82.35% 83.65%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.22% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.67% 91.07%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.20% 96.77%

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 493325
LOTUS LTS0268713
wikiData Q77425147