6-(6-Hydroxy-4-methylhex-4-enylidene)-2-(4-methylpent-3-enyl)hept-2-enedial

Details

• Internal ID: f3a43cb3-0414-4f2c-ba04-d6aeeb36229d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: 6-(6-hydroxy-4-methylhex-4-enylidene)-2-(4-methylpent-3-enyl)hept-2-enedial
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCCC(=CCO)C)C=O)C=O)C
• SMILES (Isomeric): CC(=CCCC(=CCCC(=CCCC(=CCO)C)C=O)C=O)C
• InChI: InChI=1S/C20H30O3/c1-17(2)7-4-9-19(15-22)11-6-12-20(16-23)10-5-8-18(3)13-14-21/h7,10-11,13,15-16,21H,4-6,8-9,12,14H2,1-3H3
• InChI Key: YBLPNTVEKWJIQP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.48
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9805	98.05%
Caco-2	+	0.6543	65.43%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6534	65.34%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.9097	90.97%
OATP1B3 inhibitior	+	0.9338	93.38%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8919	89.19%
P-glycoprotein inhibitior	-	0.6534	65.34%
P-glycoprotein substrate	-	0.9482	94.82%
CYP3A4 substrate	-	0.5784	57.84%
CYP2C9 substrate	-	0.8129	81.29%
CYP2D6 substrate	-	0.8429	84.29%
CYP3A4 inhibition	-	0.7879	78.79%
CYP2C9 inhibition	-	0.7426	74.26%
CYP2C19 inhibition	-	0.8348	83.48%
CYP2D6 inhibition	-	0.8559	85.59%
CYP1A2 inhibition	-	0.7750	77.50%
CYP2C8 inhibition	-	0.9484	94.84%
CYP inhibitory promiscuity	-	0.8699	86.99%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6423	64.23%
Carcinogenicity (trinary)	Non-required	0.6962	69.62%
Eye corrosion	-	0.6962	69.62%
Eye irritation	+	0.5263	52.63%
Skin irritation	+	0.6672	66.72%
Skin corrosion	-	0.9526	95.26%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4431	44.31%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	+	0.7349	73.49%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.9257	92.57%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.7030	70.30%
Acute Oral Toxicity (c)	III	0.7178	71.78%
Estrogen receptor binding	-	0.5914	59.14%
Androgen receptor binding	-	0.7957	79.57%
Thyroid receptor binding	+	0.6460	64.60%
Glucocorticoid receptor binding	-	0.5779	57.79%
Aromatase binding	+	0.5643	56.43%
PPAR gamma	+	0.7729	77.29%
Honey bee toxicity	-	0.9505	95.05%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9810	98.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.95%	92.08%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.14%	91.24%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.93%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.59%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	82.39%	94.73%

Plants that contains it

• Aspilia foliosa

Cross-Links

• PubChem: 162997357
• LOTUS: LTS0088372
• wikiData: Q105345913