4,4'-Diaponeurosporen-4-al

Details

Top
Internal ID 49284fbe-2a4c-4780-832b-e179a74d893f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenal
SMILES (Canonical) CC(=CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=O)C)C)C
SMILES (Isomeric) CC(=CCC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=O)/C)/C)C
InChI InChI=1S/C30H40O/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)24-31/h8-9,11-16,18-24H,10,17H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+
InChI Key XDVAYNOICRRSLG-ZVLLIQJTSA-N
Popularity 5 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H40O
Molecular Weight 416.60 g/mol
Exact Mass 416.307915895 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 10.40
Atomic LogP (AlogP) 8.89
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 12

Synonyms

Top
4,4'-diaponeurosporenal
59057-70-4
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenal
4,4'-diaponeurosporen-1-al
SCHEMBL2837986
SCHEMBL16431721
CHEBI:79065
DTXSID701111237
C19839
Q27148131
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of 4,4'-Diaponeurosporen-4-al

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9933 99.33%
Caco-2 + 0.5420 54.20%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Nucleus 0.7403 74.03%
OATP2B1 inhibitior - 0.7175 71.75%
OATP1B1 inhibitior + 0.8439 84.39%
OATP1B3 inhibitior + 0.9083 90.83%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9790 97.90%
P-glycoprotein inhibitior + 0.7748 77.48%
P-glycoprotein substrate - 0.9120 91.20%
CYP3A4 substrate - 0.5101 51.01%
CYP2C9 substrate - 0.8052 80.52%
CYP2D6 substrate - 0.8302 83.02%
CYP3A4 inhibition - 0.9851 98.51%
CYP2C9 inhibition - 0.9265 92.65%
CYP2C19 inhibition - 0.9229 92.29%
CYP2D6 inhibition - 0.9534 95.34%
CYP1A2 inhibition - 0.7287 72.87%
CYP2C8 inhibition - 0.9547 95.47%
CYP inhibitory promiscuity - 0.7571 75.71%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5100 51.00%
Carcinogenicity (trinary) Non-required 0.5545 55.45%
Eye corrosion + 0.8157 81.57%
Eye irritation - 0.8286 82.86%
Skin irritation + 0.9349 93.49%
Skin corrosion + 0.5099 50.99%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8670 86.70%
Micronuclear - 1.0000 100.00%
Hepatotoxicity - 0.6051 60.51%
skin sensitisation + 0.9561 95.61%
Respiratory toxicity - 0.7444 74.44%
Reproductive toxicity - 0.9778 97.78%
Mitochondrial toxicity - 0.8875 88.75%
Nephrotoxicity + 0.7801 78.01%
Acute Oral Toxicity (c) III 0.8232 82.32%
Estrogen receptor binding + 0.8035 80.35%
Androgen receptor binding - 0.6930 69.30%
Thyroid receptor binding + 0.6848 68.48%
Glucocorticoid receptor binding + 0.6260 62.60%
Aromatase binding + 0.5311 53.11%
PPAR gamma + 0.6978 69.78%
Honey bee toxicity - 0.8802 88.02%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.8987 89.87%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.16% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 85.00% 94.73%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.82% 92.08%
CHEMBL2581 P07339 Cathepsin D 84.72% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.57% 99.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.37% 89.34%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.26% 91.11%

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.
Pulicaria arabica
Pulicaria dysenterica

Cross-Links

Top
PubChem 6443564
LOTUS LTS0140481
wikiData Q105248203