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

Details

• Internal ID: cdffa5a9-0d16-4953-885e-9afd06779ded
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: [6-(acetyloxymethyl)-10-formyl-2-(4-methyl-5-oxopent-3-enyl)-12-oxododeca-2,6,10-trienyl] acetate
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCCC(=CC=O)C=O)COC(=O)C)COC(=O)C)C=O
• SMILES (Isomeric): CC(=CCCC(=CCCC(=CCCC(=CC=O)C=O)COC(=O)C)COC(=O)C)C=O
• InChI: InChI=1S/C24H32O7/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/h7,10-11,13-16H,4-6,8-9,12,17-18H2,1-3H3
• InChI Key: VZLHZNIVEXBYGF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂O₇
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.21480336 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.78
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9690	96.90%
Caco-2	-	0.5970	59.70%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7692	76.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8948	89.48%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9854	98.54%
P-glycoprotein inhibitior	+	0.9282	92.82%
P-glycoprotein substrate	-	0.8365	83.65%
CYP3A4 substrate	+	0.5263	52.63%
CYP2C9 substrate	-	0.5918	59.18%
CYP2D6 substrate	-	0.8993	89.93%
CYP3A4 inhibition	-	0.9073	90.73%
CYP2C9 inhibition	-	0.8455	84.55%
CYP2C19 inhibition	-	0.8574	85.74%
CYP2D6 inhibition	-	0.8841	88.41%
CYP1A2 inhibition	-	0.8341	83.41%
CYP2C8 inhibition	-	0.8213	82.13%
CYP inhibitory promiscuity	-	0.7873	78.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6423	64.23%
Carcinogenicity (trinary)	Non-required	0.6776	67.76%
Eye corrosion	-	0.6242	62.42%
Eye irritation	-	0.8539	85.39%
Skin irritation	+	0.6831	68.31%
Skin corrosion	-	0.9895	98.95%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8904	89.04%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.7146	71.46%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.9479	94.79%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.6184	61.84%
Acute Oral Toxicity (c)	III	0.6667	66.67%
Estrogen receptor binding	+	0.7195	71.95%
Androgen receptor binding	-	0.6613	66.13%
Thyroid receptor binding	-	0.4873	48.73%
Glucocorticoid receptor binding	+	0.7446	74.46%
Aromatase binding	-	0.6209	62.09%
PPAR gamma	-	0.5840	58.40%
Honey bee toxicity	-	0.8529	85.29%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6455	64.55%
Fish aquatic toxicity	+	0.9893	98.93%

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	91.64%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.28%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.36%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.14%	96.95%
CHEMBL2581	P07339	Cathepsin D	80.99%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.80%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.20%	94.45%

Plants that contains it

• Mikania periplocifolia

Cross-Links

• PubChem: 163053725
• LOTUS: LTS0187863
• wikiData: Q105299826