[6-(Acetyloxymethyl)-10-formyl-2-(5-hydroxy-4-methylpent-3-enyl)-12-oxododeca-2,6,10-trienyl] acetate

Details

• Internal ID: 877d9a00-4685-4835-8b6e-c72952aeb1d8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: [6-(acetyloxymethyl)-10-formyl-2-(5-hydroxy-4-methylpent-3-enyl)-12-oxododeca-2,6,10-trienyl] acetate
• InChI: InChI=1S/C24H34O7/c1-19(15-26)7-4-9-23(17-30-20(2)28)11-6-12-24(18-31-21(3)29)10-5-8-22(16-27)13-14-25/h7,10-11,13-14,16,26H,4-6,8-9,12,15,17-18H2,1-3H3
• InChI Key: MXMTWSSUQVOUEA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₇
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.23045342 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.57
• H-Bond Acceptor: 7
• 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	+	0.9091	90.91%
Caco-2	-	0.6597	65.97%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7326	73.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8941	89.41%
OATP1B3 inhibitior	+	0.9210	92.10%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9790	97.90%
P-glycoprotein inhibitior	+	0.8540	85.40%
P-glycoprotein substrate	-	0.8128	81.28%
CYP3A4 substrate	+	0.5486	54.86%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	-	0.8971	89.71%
CYP3A4 inhibition	-	0.7870	78.70%
CYP2C9 inhibition	-	0.8148	81.48%
CYP2C19 inhibition	-	0.8402	84.02%
CYP2D6 inhibition	-	0.8656	86.56%
CYP1A2 inhibition	-	0.8115	81.15%
CYP2C8 inhibition	-	0.7926	79.26%
CYP inhibitory promiscuity	-	0.8772	87.72%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6923	69.23%
Carcinogenicity (trinary)	Non-required	0.7067	70.67%
Eye corrosion	-	0.8171	81.71%
Eye irritation	-	0.8694	86.94%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9878	98.78%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7514	75.14%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.6769	67.69%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.9180	91.80%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.7201	72.01%
Acute Oral Toxicity (c)	III	0.6232	62.32%
Estrogen receptor binding	+	0.7577	75.77%
Androgen receptor binding	-	0.6110	61.10%
Thyroid receptor binding	-	0.5471	54.71%
Glucocorticoid receptor binding	+	0.7533	75.33%
Aromatase binding	-	0.5870	58.70%
PPAR gamma	-	0.5640	56.40%
Honey bee toxicity	-	0.8650	86.50%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6855	68.55%
Fish aquatic toxicity	+	0.9865	98.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	91.31%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.10%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.51%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.08%	96.95%
CHEMBL2581	P07339	Cathepsin D	83.27%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.69%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	80.44%	94.73%

Plants that contains it

• Mikania periplocifolia

Cross-Links

• PubChem: 162856967
• LOTUS: LTS0185273
• wikiData: Q105174359