(2Z,5R,7E,11Z)-2-[3-(furan-3-yl)propylidene]-8,12,16-trimethyl-5-prop-1-en-2-ylheptadeca-7,11,15-trienoic acid

Details

• Internal ID: 4c55650b-3d84-4e18-bfac-461ce43077ff
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (2Z,5R,7E,11Z)-2-[3-(furan-3-yl)propylidene]-8,12,16-trimethyl-5-prop-1-en-2-ylheptadeca-7,11,15-trienoic acid
• InChI: InChI=1S/C30H44O3/c1-23(2)10-7-11-25(5)12-8-13-26(6)16-17-28(24(3)4)18-19-29(30(31)32)15-9-14-27-20-21-33-22-27/h10,12,15-16,20-22,28H,3,7-9,11,13-14,17-19H2,1-2,4-6H3,(H,31,32)/b25-12-,26-16+,29-15-/t28-/m0/s1
• InChI Key: DZPBFEXVCLRVDF-IALLAZNGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄O₃
• Molecular Weight: 452.70 g/mol
• Exact Mass: 452.32904526 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 9.50
• Atomic LogP (AlogP): 9.01
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9891	98.91%
Caco-2	-	0.6480	64.80%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5610	56.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8020	80.20%
OATP1B3 inhibitior	+	0.8652	86.52%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9498	94.98%
P-glycoprotein inhibitior	+	0.8085	80.85%
P-glycoprotein substrate	-	0.6707	67.07%
CYP3A4 substrate	+	0.5877	58.77%
CYP2C9 substrate	+	0.6298	62.98%
CYP2D6 substrate	-	0.9100	91.00%
CYP3A4 inhibition	-	0.5540	55.40%
CYP2C9 inhibition	-	0.5695	56.95%
CYP2C19 inhibition	-	0.6355	63.55%
CYP2D6 inhibition	-	0.8972	89.72%
CYP1A2 inhibition	-	0.5499	54.99%
CYP2C8 inhibition	-	0.6688	66.88%
CYP inhibitory promiscuity	-	0.7114	71.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7628	76.28%
Carcinogenicity (trinary)	Non-required	0.6273	62.73%
Eye corrosion	-	0.9147	91.47%
Eye irritation	-	0.8721	87.21%
Skin irritation	-	0.5977	59.77%
Skin corrosion	-	0.9519	95.19%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6877	68.77%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5047	50.47%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6001	60.01%
Acute Oral Toxicity (c)	III	0.6379	63.79%
Estrogen receptor binding	-	0.4869	48.69%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5271	52.71%
Glucocorticoid receptor binding	+	0.6585	65.85%
Aromatase binding	-	0.5174	51.74%
PPAR gamma	+	0.6459	64.59%
Honey bee toxicity	-	0.8465	84.65%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.02%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.55%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.32%	94.73%
CHEMBL2581	P07339	Cathepsin D	92.86%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.14%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.34%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.08%	96.09%
CHEMBL2039	P27338	Monoamine oxidase B	86.49%	92.51%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.37%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.78%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.01%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.53%	95.56%

Plants that contains it

• Cupaniopsis azantha

Cross-Links

• PubChem: 163190835
• LOTUS: LTS0020317
• wikiData: Q104991929