[4,5-dihydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl] acetate

Details

• Internal ID: a8816622-bb5d-4d67-b740-a0913ef9ee91
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [4,5-dihydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl] acetate
• InChI: InChI=1S/C28H40O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-18-26(30)27(31)19-28(25)32-24(6)29/h10,12,14,16,18-19,30-31H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16+
• InChI Key: GHCBDDDCJDLBPE-MLAGYPMBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₀O₄
• Molecular Weight: 440.60 g/mol
• Exact Mass: 440.29265975 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 8.50
• Atomic LogP (AlogP): 7.71
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9718	97.18%
Caco-2	-	0.5452	54.52%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8939	89.39%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.9087	90.87%
OATP1B3 inhibitior	+	0.8981	89.81%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8150	81.50%
P-glycoprotein inhibitior	+	0.8139	81.39%
P-glycoprotein substrate	-	0.8963	89.63%
CYP3A4 substrate	-	0.5319	53.19%
CYP2C9 substrate	-	0.6063	60.63%
CYP2D6 substrate	-	0.8301	83.01%
CYP3A4 inhibition	-	0.7278	72.78%
CYP2C9 inhibition	+	0.5850	58.50%
CYP2C19 inhibition	+	0.7422	74.22%
CYP2D6 inhibition	-	0.7639	76.39%
CYP1A2 inhibition	+	0.7470	74.70%
CYP2C8 inhibition	-	0.8173	81.73%
CYP inhibitory promiscuity	-	0.6773	67.73%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7877	78.77%
Carcinogenicity (trinary)	Non-required	0.6878	68.78%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.8280	82.80%
Skin irritation	-	0.6965	69.65%
Skin corrosion	-	0.9509	95.09%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4090	40.90%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	+	0.5078	50.78%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	+	0.5530	55.30%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.5712	57.12%
Acute Oral Toxicity (c)	III	0.5451	54.51%
Estrogen receptor binding	+	0.7500	75.00%
Androgen receptor binding	-	0.6144	61.44%
Thyroid receptor binding	+	0.6709	67.09%
Glucocorticoid receptor binding	+	0.7341	73.41%
Aromatase binding	+	0.6169	61.69%
PPAR gamma	+	0.7423	74.23%
Honey bee toxicity	-	0.7559	75.59%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5755	57.55%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.16%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.60%	92.08%
CHEMBL2581	P07339	Cathepsin D	93.90%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.52%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	91.64%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.62%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.99%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.84%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.12%	97.21%
CHEMBL4208	P20618	Proteasome component C5	82.30%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.42%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.30%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14600559
• LOTUS: LTS0168376
• wikiData: Q105008428