PlantaeDB Logo
Login Sign-up

(4aS,9bS)-9,9b-bis[(Z)-heptadec-10-enyl]-4a,8-dihydroxy-2,7-dimethoxydibenzofuran-1,4-dione

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 bc11ae88-c9e1-4c47-b753-2c4957a8fdb9
Taxonomy Organoheterocyclic compounds > Coumarans
IUPAC Name (4aS,9bS)-9,9b-bis[(Z)-heptadec-10-enyl]-4a,8-dihydroxy-2,7-dimethoxydibenzofuran-1,4-dione
SMILES (Canonical) CCCCCCC=CCCCCCCCCCC1=C2C(=CC(=C1O)OC)OC3(C2(C(=O)C(=CC3=O)OC)CCCCCCCCCC=CCCCCCC)O
SMILES (Isomeric) CCCCCC/C=C\CCCCCCCCCC1=C2C(=CC(=C1O)OC)O[C@]3([C@@]2(C(=O)C(=CC3=O)OC)CCCCCCCCC/C=C\CCCCCC)O
InChI InChI=1S/C48H76O7/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-44-40(37-41(53-3)45(39)50)55-48(52)43(49)38-42(54-4)46(51)47(44,48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h15-18,37-38,50,52H,5-14,19-36H2,1-4H3/b17-15-,18-16-/t47-,48+/m0/s1
InChI Key WFLIDKCUUQSCIY-NBNRICOKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C48H76O7
Molecular Weight 765.10 g/mol
Exact Mass 764.55910476 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 16.20
Atomic LogP (AlogP) 12.63
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 32

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (4aS,9bS)-9,9b-bis[(Z)-heptadec-10-enyl]-4a,8-dihydroxy-2,7-dimethoxydibenzofuran-1,4-dione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9909 99.09%
Caco-2 - 0.8133 81.33%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7813 78.13%
OATP2B1 inhibitior - 0.8595 85.95%
OATP1B1 inhibitior + 0.7822 78.22%
OATP1B3 inhibitior - 0.3044 30.44%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9793 97.93%
P-glycoprotein inhibitior + 0.7591 75.91%
P-glycoprotein substrate + 0.5459 54.59%
CYP3A4 substrate + 0.6606 66.06%
CYP2C9 substrate - 0.8034 80.34%
CYP2D6 substrate - 0.8094 80.94%
CYP3A4 inhibition + 0.5720 57.20%
CYP2C9 inhibition - 0.5608 56.08%
CYP2C19 inhibition - 0.5370 53.70%
CYP2D6 inhibition - 0.8976 89.76%
CYP1A2 inhibition + 0.7362 73.62%
CYP2C8 inhibition + 0.7904 79.04%
CYP inhibitory promiscuity + 0.5835 58.35%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5435 54.35%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.8809 88.09%
Skin irritation - 0.6807 68.07%
Skin corrosion - 0.9405 94.05%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4280 42.80%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8598 85.98%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7369 73.69%
Acute Oral Toxicity (c) II 0.4218 42.18%
Estrogen receptor binding + 0.7901 79.01%
Androgen receptor binding + 0.8096 80.96%
Thyroid receptor binding - 0.5401 54.01%
Glucocorticoid receptor binding + 0.6947 69.47%
Aromatase binding + 0.6485 64.85%
PPAR gamma + 0.5821 58.21%
Honey bee toxicity - 0.8782 87.82%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.8384 83.84%
Fish aquatic toxicity + 1.0000 100.00%

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 99.30% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 98.85% 89.63%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.38% 86.33%
CHEMBL2581 P07339 Cathepsin D 96.11% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.99% 99.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 95.66% 92.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.45% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 94.18% 96.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.73% 93.99%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.08% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.38% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.31% 89.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.74% 82.38%
CHEMBL3401 O75469 Pregnane X receptor 88.94% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.04% 97.21%
CHEMBL1907 P15144 Aminopeptidase N 86.00% 93.31%
CHEMBL1255126 O15151 Protein Mdm4 84.96% 90.20%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.77% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.60% 99.23%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.53% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.28% 96.90%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.99% 90.24%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.53% 96.00%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 81.34% 92.68%
CHEMBL3891 P07384 Calpain 1 80.46% 93.04%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.09% 92.94%

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 163193610
LOTUS LTS0172361
wikiData Q105304003