3-Hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,5,9a-hexahydrobenzo[f]azulen-10-one

Details

• Internal ID: 1144b1ef-aca2-43b2-b541-c43e2b4a0ab7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,5,9a-hexahydrobenzo[f]azulen-10-one
• InChI: InChI=1S/C20H30O2/c1-13(2)20(22)12-11-19(5)15(20)8-10-18(4)9-6-7-14(3)16(18)17(19)21/h6-7,9,13,15-16,22H,8,10-12H2,1-5H3
• InChI Key: XCZDELNYRRPFNI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.29
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7883	78.83%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6673	66.73%
OATP2B1 inhibitior	-	0.8627	86.27%
OATP1B1 inhibitior	+	0.9002	90.02%
OATP1B3 inhibitior	+	0.9485	94.85%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.8183	81.83%
P-glycoprotein inhibitior	-	0.8532	85.32%
P-glycoprotein substrate	-	0.8142	81.42%
CYP3A4 substrate	+	0.5897	58.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8563	85.63%
CYP3A4 inhibition	-	0.8620	86.20%
CYP2C9 inhibition	-	0.7765	77.65%
CYP2C19 inhibition	-	0.7592	75.92%
CYP2D6 inhibition	-	0.9480	94.80%
CYP1A2 inhibition	-	0.7524	75.24%
CYP2C8 inhibition	-	0.8336	83.36%
CYP inhibitory promiscuity	-	0.8765	87.65%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5364	53.64%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9734	97.34%
Skin irritation	+	0.7406	74.06%
Skin corrosion	-	0.9627	96.27%
Ames mutagenesis	-	0.6770	67.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7224	72.24%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5898	58.98%
skin sensitisation	+	0.6013	60.13%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.6514	65.14%
Acute Oral Toxicity (c)	III	0.6898	68.98%
Estrogen receptor binding	+	0.5628	56.28%
Androgen receptor binding	+	0.5276	52.76%
Thyroid receptor binding	+	0.6379	63.79%
Glucocorticoid receptor binding	+	0.6712	67.12%
Aromatase binding	-	0.5703	57.03%
PPAR gamma	-	0.6620	66.20%
Honey bee toxicity	-	0.8915	89.15%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9782	97.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.39%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.04%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.19%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.01%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.21%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	88.47%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.48%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.12%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.99%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.66%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.74%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.53%	89.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.05%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85446135
• LOTUS: LTS0019093
• wikiData: Q105325570