[2-Acetyloxy-7-methyl-3-methylidene-10-(2,6,6-trimethyloxan-2-yl)decyl] acetate

Details

• Internal ID: 8c13a322-4d6d-4186-8cc9-c6cc47670840
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [2-acetyloxy-7-methyl-3-methylidene-10-(2,6,6-trimethyloxan-2-yl)decyl] acetate
• SMILES (Canonical): CC(CCCC(=C)C(COC(=O)C)OC(=O)C)CCCC1(CCCC(O1)(C)C)C
• SMILES (Isomeric): CC(CCCC(=C)C(COC(=O)C)OC(=O)C)CCCC1(CCCC(O1)(C)C)C
• InChI: InChI=1S/C24H42O5/c1-18(12-9-15-24(7)16-10-14-23(5,6)29-24)11-8-13-19(2)22(28-21(4)26)17-27-20(3)25/h18,22H,2,8-17H2,1,3-7H3
• InChI Key: MWIVNGBJWOARQO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₂O₅
• Molecular Weight: 410.60 g/mol
• Exact Mass: 410.30322444 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 5.75
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9529	95.29%
Caco-2	+	0.4909	49.09%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8559	85.59%
OATP2B1 inhibitior	-	0.7182	71.82%
OATP1B1 inhibitior	+	0.8902	89.02%
OATP1B3 inhibitior	+	0.8951	89.51%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9137	91.37%
P-glycoprotein inhibitior	-	0.4541	45.41%
P-glycoprotein substrate	-	0.6827	68.27%
CYP3A4 substrate	+	0.6511	65.11%
CYP2C9 substrate	-	0.5888	58.88%
CYP2D6 substrate	-	0.8760	87.60%
CYP3A4 inhibition	-	0.6449	64.49%
CYP2C9 inhibition	-	0.6947	69.47%
CYP2C19 inhibition	-	0.7310	73.10%
CYP2D6 inhibition	-	0.9229	92.29%
CYP1A2 inhibition	-	0.7098	70.98%
CYP2C8 inhibition	-	0.7482	74.82%
CYP inhibitory promiscuity	-	0.7629	76.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7928	79.28%
Carcinogenicity (trinary)	Non-required	0.5664	56.64%
Eye corrosion	-	0.9522	95.22%
Eye irritation	-	0.8185	81.85%
Skin irritation	-	0.6472	64.72%
Skin corrosion	-	0.9728	97.28%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5057	50.57%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.6226	62.26%
skin sensitisation	+	0.5169	51.69%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.6468	64.68%
Acute Oral Toxicity (c)	III	0.5485	54.85%
Estrogen receptor binding	-	0.6535	65.35%
Androgen receptor binding	-	0.6384	63.84%
Thyroid receptor binding	+	0.5359	53.59%
Glucocorticoid receptor binding	+	0.5982	59.82%
Aromatase binding	-	0.5911	59.11%
PPAR gamma	-	0.6023	60.23%
Honey bee toxicity	-	0.7010	70.10%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5045	50.45%
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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.09%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.93%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.32%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.72%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.01%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.03%	96.77%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.89%	89.05%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.94%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.24%	91.19%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.96%	89.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.81%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.01%	99.17%

Plants that contains it

• Anisopappus pinnatifida

Cross-Links

• PubChem: 14287119
• LOTUS: LTS0263381
• wikiData: Q105173607