6-Acetyllarixol

Details

• Internal ID: 2b0905e7-ef37-4fc3-a92f-b5a169b961e5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(1S,4S,4aR,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
• InChI: InChI=1S/C22H36O3/c1-8-21(6,24)13-10-17-15(2)14-18(25-16(3)23)19-20(4,5)11-9-12-22(17,19)7/h8,17-19,24H,1-2,9-14H2,3-7H3/t17-,18-,19-,21+,22+/m0/s1
• InChI Key: WCNCDVQMEQJFGH-TZWCSUAMSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₃
• Molecular Weight: 348.50 g/mol
• Exact Mass: 348.26644501 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 5.04
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• SCHEMBL14699638
• AKOS040761973
• MS-25382
• HY-101795
• F82116

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6566	65.66%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8099	80.99%
OATP2B1 inhibitior	-	0.8618	86.18%
OATP1B1 inhibitior	+	0.8339	83.39%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7583	75.83%
P-glycoprotein inhibitior	-	0.6228	62.28%
P-glycoprotein substrate	-	0.7417	74.17%
CYP3A4 substrate	+	0.6541	65.41%
CYP2C9 substrate	-	0.7912	79.12%
CYP2D6 substrate	-	0.8744	87.44%
CYP3A4 inhibition	-	0.5819	58.19%
CYP2C9 inhibition	-	0.7879	78.79%
CYP2C19 inhibition	-	0.7839	78.39%
CYP2D6 inhibition	-	0.9579	95.79%
CYP1A2 inhibition	-	0.9389	93.89%
CYP2C8 inhibition	+	0.5271	52.71%
CYP inhibitory promiscuity	-	0.8981	89.81%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9443	94.43%
Carcinogenicity (trinary)	Non-required	0.6310	63.10%
Eye corrosion	-	0.9926	99.26%
Eye irritation	-	0.8995	89.95%
Skin irritation	+	0.5204	52.04%
Skin corrosion	-	0.9698	96.98%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3801	38.01%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.6101	61.01%
skin sensitisation	+	0.5618	56.18%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.4680	46.80%
Acute Oral Toxicity (c)	III	0.4788	47.88%
Estrogen receptor binding	+	0.6457	64.57%
Androgen receptor binding	+	0.5936	59.36%
Thyroid receptor binding	+	0.5678	56.78%
Glucocorticoid receptor binding	+	0.7187	71.87%
Aromatase binding	+	0.5505	55.05%
PPAR gamma	+	0.6048	60.48%
Honey bee toxicity	-	0.7950	79.50%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
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	96.52%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.37%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.62%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.44%	98.95%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	88.91%	90.93%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.40%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.07%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.48%	94.45%
CHEMBL1977	P11473	Vitamin D receptor	84.37%	99.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.24%	95.89%
CHEMBL5028	O14672	ADAM10	82.99%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.08%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	81.45%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	81.18%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.80%	96.95%

Plants that contains it

• Larix decidua

Cross-Links

• PubChem: 11957828
• LOTUS: LTS0241851
• wikiData: Q105301900