[5-(5-Hydroxy-3-methylpent-3-enyl)-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] acetate

Details

• Internal ID: f7f66d92-5b12-4321-b5d9-3032ffacacc8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [5-(5-hydroxy-3-methylpent-3-enyl)-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] acetate
• InChI: InChI=1S/C22H36O3/c1-15(12-14-23)7-9-18-16(2)8-10-19-21(4,5)20(25-17(3)24)11-13-22(18,19)6/h8,12,18-20,23H,7,9-11,13-14H2,1-6H3
• InChI Key: FVVNLEXAZHEDCJ-UHFFFAOYSA-N
• Popularity: 0 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: 4.90
• Atomic LogP (AlogP): 5.05
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	+	0.7211	72.11%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8573	85.73%
OATP2B1 inhibitior	-	0.8653	86.53%
OATP1B1 inhibitior	+	0.8286	82.86%
OATP1B3 inhibitior	+	0.8659	86.59%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.7747	77.47%
P-glycoprotein inhibitior	+	0.6346	63.46%
P-glycoprotein substrate	-	0.8480	84.80%
CYP3A4 substrate	+	0.6621	66.21%
CYP2C9 substrate	-	0.8092	80.92%
CYP2D6 substrate	-	0.8657	86.57%
CYP3A4 inhibition	-	0.7802	78.02%
CYP2C9 inhibition	-	0.6963	69.63%
CYP2C19 inhibition	-	0.7204	72.04%
CYP2D6 inhibition	-	0.9098	90.98%
CYP1A2 inhibition	-	0.7645	76.45%
CYP2C8 inhibition	-	0.6051	60.51%
CYP inhibitory promiscuity	-	0.7416	74.16%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5913	59.13%
Eye corrosion	-	0.9923	99.23%
Eye irritation	-	0.9355	93.55%
Skin irritation	-	0.5822	58.22%
Skin corrosion	-	0.9816	98.16%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8320	83.20%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.7423	74.23%
skin sensitisation	-	0.6502	65.02%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6872	68.72%
Acute Oral Toxicity (c)	III	0.8466	84.66%
Estrogen receptor binding	+	0.8251	82.51%
Androgen receptor binding	-	0.5130	51.30%
Thyroid receptor binding	+	0.6480	64.80%
Glucocorticoid receptor binding	+	0.7908	79.08%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.7677	76.77%
Honey bee toxicity	-	0.8398	83.98%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9922	99.22%

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	95.67%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.84%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.75%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.06%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.82%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.45%	82.69%
CHEMBL2581	P07339	Cathepsin D	83.29%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.46%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.07%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	81.07%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.01%	100.00%

Plants that contains it

• Corymbium villosum

Cross-Links

• PubChem: 162901453
• LOTUS: LTS0013516
• wikiData: Q105002813