[6,10-Bis(acetyloxymethyl)-12-hydroxy-2-(5-hydroxy-4-methylpent-3-enyl)dodeca-2,6,10-trienyl] acetate

Details

• Internal ID: e2d8d709-fb82-433c-a47a-8009d68e9e26
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: [6,10-bis(acetyloxymethyl)-12-hydroxy-2-(5-hydroxy-4-methylpent-3-enyl)dodeca-2,6,10-trienyl] acetate
• InChI: InChI=1S/C26H40O8/c1-20(16-28)8-5-9-24(17-32-21(2)29)10-6-11-25(18-33-22(3)30)12-7-13-26(14-15-27)19-34-23(4)31/h8,10,12,14,27-28H,5-7,9,11,13,15-19H2,1-4H3
• InChI Key: NKGXIXDTDDLDKC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₀O₈
• Molecular Weight: 480.60 g/mol
• Exact Mass: 480.27231823 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.73
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8659	86.59%
Caco-2	-	0.6370	63.70%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7386	73.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9328	93.28%
OATP1B3 inhibitior	+	0.9260	92.60%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9717	97.17%
P-glycoprotein inhibitior	+	0.7988	79.88%
P-glycoprotein substrate	-	0.9026	90.26%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8100	81.00%
CYP2D6 substrate	-	0.8712	87.12%
CYP3A4 inhibition	-	0.7713	77.13%
CYP2C9 inhibition	-	0.8309	83.09%
CYP2C19 inhibition	-	0.8532	85.32%
CYP2D6 inhibition	-	0.8585	85.85%
CYP1A2 inhibition	-	0.8008	80.08%
CYP2C8 inhibition	-	0.9078	90.78%
CYP inhibitory promiscuity	-	0.8640	86.40%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.7023	70.23%
Carcinogenicity (trinary)	Non-required	0.7060	70.60%
Eye corrosion	-	0.8660	86.60%
Eye irritation	-	0.8354	83.54%
Skin irritation	-	0.6434	64.34%
Skin corrosion	-	0.9883	98.83%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7726	77.26%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.7319	73.19%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.9257	92.57%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.6170	61.70%
Acute Oral Toxicity (c)	III	0.5939	59.39%
Estrogen receptor binding	+	0.7719	77.19%
Androgen receptor binding	-	0.6456	64.56%
Thyroid receptor binding	+	0.5258	52.58%
Glucocorticoid receptor binding	+	0.6576	65.76%
Aromatase binding	+	0.6178	61.78%
PPAR gamma	+	0.5503	55.03%
Honey bee toxicity	-	0.8710	87.10%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6855	68.55%
Fish aquatic toxicity	+	0.9870	98.70%

Targets

Proven Targets:

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	91.26%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.97%	99.17%
CHEMBL2581	P07339	Cathepsin D	87.00%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	83.85%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.16%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.49%	91.11%

Plants that contains it

• Mikania periplocifolia

Cross-Links

• PubChem: 163027581
• LOTUS: LTS0269229
• wikiData: Q105180595