PlantaeDB Logo
Login Sign-up

[5-(7-acetyloxy-6',7-dimethyl-6,8-dioxospiro[4H-isochromene-3,2'-oxane]-5-yl)-3-(4-hydroxypentyl)-7-methyl-6,8-dioxoisochromen-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 802f18ac-3c2b-4629-b386-045c1f07c92a
Taxonomy Organoheterocyclic compounds > Azaphilones
IUPAC Name [5-(7-acetyloxy-6',7-dimethyl-6,8-dioxospiro[4H-isochromene-3,2'-oxane]-5-yl)-3-(4-hydroxypentyl)-7-methyl-6,8-dioxoisochromen-7-yl] acetate
SMILES (Canonical) CC1CCCC2(O1)CC3=C(C(=O)C(C(=O)C3=CO2)(C)OC(=O)C)C4=C5C=C(OC=C5C(=O)C(C4=O)(C)OC(=O)C)CCCC(C)O
SMILES (Isomeric) CC1CCCC2(O1)CC3=C(C(=O)C(C(=O)C3=CO2)(C)OC(=O)C)C4=C5C=C(OC=C5C(=O)C(C4=O)(C)OC(=O)C)CCCC(C)O
InChI InChI=1S/C34H38O12/c1-17(35)9-7-11-21-13-22-24(15-42-21)28(38)32(5,45-19(3)36)30(40)26(22)27-23-14-34(12-8-10-18(2)44-34)43-16-25(23)29(39)33(6,31(27)41)46-20(4)37/h13,15-18,35H,7-12,14H2,1-6H3
InChI Key XZDMWRWRNQFLAS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H38O12
Molecular Weight 638.70 g/mol
Exact Mass 638.23632664 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 3.47
H-Bond Acceptor 12
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [5-(7-acetyloxy-6',7-dimethyl-6,8-dioxospiro[4H-isochromene-3,2'-oxane]-5-yl)-3-(4-hydroxypentyl)-7-methyl-6,8-dioxoisochromen-7-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9763 97.63%
Caco-2 - 0.7855 78.55%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8331 83.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8021 80.21%
OATP1B3 inhibitior - 0.3372 33.72%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9512 95.12%
P-glycoprotein inhibitior + 0.8313 83.13%
P-glycoprotein substrate + 0.6494 64.94%
CYP3A4 substrate + 0.7113 71.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8874 88.74%
CYP3A4 inhibition - 0.6821 68.21%
CYP2C9 inhibition - 0.9169 91.69%
CYP2C19 inhibition - 0.9168 91.68%
CYP2D6 inhibition - 0.9628 96.28%
CYP1A2 inhibition - 0.9186 91.86%
CYP2C8 inhibition + 0.5410 54.10%
CYP inhibitory promiscuity - 0.9399 93.99%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6209 62.09%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9173 91.73%
Skin irritation + 0.5669 56.69%
Skin corrosion - 0.9325 93.25%
Ames mutagenesis - 0.5491 54.91%
Human Ether-a-go-go-Related Gene inhibition + 0.6782 67.82%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5895 58.95%
skin sensitisation - 0.8812 88.12%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7345 73.45%
Acute Oral Toxicity (c) I 0.4307 43.07%
Estrogen receptor binding + 0.7667 76.67%
Androgen receptor binding + 0.7368 73.68%
Thyroid receptor binding + 0.5861 58.61%
Glucocorticoid receptor binding + 0.8046 80.46%
Aromatase binding + 0.6755 67.55%
PPAR gamma + 0.5949 59.49%
Honey bee toxicity - 0.7898 78.98%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9833 98.33%

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 99.03% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.89% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.70% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.03% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.82% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.18% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 91.83% 83.82%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.42% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.23% 89.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.12% 82.69%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.68% 92.88%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.26% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.57% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.28% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 83.89% 94.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.83% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.07% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.91% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.81% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 82.79% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 81.02% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.20% 99.23%

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 163093193
LOTUS LTS0026030
wikiData Q104201476