(9a-Hydroxy-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-1,5,6,7,8,10-hexahydrobenzo[f]azulen-6-yl) acetate

Details

• Internal ID: 1501159b-1503-4b76-9cbd-259804061cac
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (9a-hydroxy-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-1,5,6,7,8,10-hexahydrobenzo[f]azulen-6-yl) acetate
• InChI: InChI=1S/C22H32O3/c1-14(2)17-9-11-20(5)13-22(24)15(3)7-8-19(25-16(4)23)21(22,6)12-10-18(17)20/h9-10,14,19,24H,3,7-8,11-13H2,1-2,4-6H3
• InChI Key: JUGUHBOSBPSHQY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂O₃
• Molecular Weight: 344.50 g/mol
• Exact Mass: 344.23514488 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 4.72
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.7112	71.12%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7718	77.18%
OATP2B1 inhibitior	-	0.8646	86.46%
OATP1B1 inhibitior	+	0.9173	91.73%
OATP1B3 inhibitior	+	0.8239	82.39%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.5548	55.48%
P-glycoprotein inhibitior	-	0.7117	71.17%
P-glycoprotein substrate	-	0.8072	80.72%
CYP3A4 substrate	+	0.6548	65.48%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.8907	89.07%
CYP3A4 inhibition	-	0.8762	87.62%
CYP2C9 inhibition	-	0.5144	51.44%
CYP2C19 inhibition	-	0.5653	56.53%
CYP2D6 inhibition	-	0.9516	95.16%
CYP1A2 inhibition	-	0.6241	62.41%
CYP2C8 inhibition	-	0.6525	65.25%
CYP inhibitory promiscuity	-	0.9214	92.14%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5288	52.88%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.9152	91.52%
Skin irritation	+	0.6397	63.97%
Skin corrosion	-	0.9456	94.56%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3873	38.73%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5574	55.74%
skin sensitisation	-	0.6415	64.15%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.5514	55.14%
Acute Oral Toxicity (c)	III	0.3288	32.88%
Estrogen receptor binding	+	0.6934	69.34%
Androgen receptor binding	+	0.6347	63.47%
Thyroid receptor binding	+	0.7030	70.30%
Glucocorticoid receptor binding	+	0.7111	71.11%
Aromatase binding	+	0.8003	80.03%
PPAR gamma	+	0.5716	57.16%
Honey bee toxicity	-	0.8112	81.12%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5755	57.55%
Fish aquatic toxicity	+	0.9964	99.64%

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	97.65%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.42%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.02%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.50%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.98%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	86.70%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.00%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.57%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.56%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.32%	93.56%
CHEMBL1937	Q92769	Histone deacetylase 2	81.14%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73816994
• LOTUS: LTS0062994
• wikiData: Q105135229