(7-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-yl) acetate

Details

• Internal ID: d1d8c835-39f8-4cb5-aa25-65b9873a2fdd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (7-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-yl) acetate
• InChI: InChI=1S/C22H36O3/c1-14(2)22(24)10-9-18-16(11-22)7-8-19-20(4,5)12-17(25-15(3)23)13-21(18,19)6/h11,14,17-19,24H,7-10,12-13H2,1-6H3
• InChI Key: KGANMLYITYVGQK-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: 4.60
• Atomic LogP (AlogP): 4.88
• 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	+	1.0000	100.00%
Caco-2	+	0.7474	74.74%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8576	85.76%
OATP2B1 inhibitior	-	0.8617	86.17%
OATP1B1 inhibitior	+	0.9282	92.82%
OATP1B3 inhibitior	+	0.9511	95.11%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.5909	59.09%
P-glycoprotein inhibitior	-	0.6134	61.34%
P-glycoprotein substrate	-	0.8091	80.91%
CYP3A4 substrate	+	0.6330	63.30%
CYP2C9 substrate	-	0.7912	79.12%
CYP2D6 substrate	-	0.8744	87.44%
CYP3A4 inhibition	-	0.8996	89.96%
CYP2C9 inhibition	-	0.6453	64.53%
CYP2C19 inhibition	-	0.6048	60.48%
CYP2D6 inhibition	-	0.9361	93.61%
CYP1A2 inhibition	-	0.8699	86.99%
CYP2C8 inhibition	-	0.7126	71.26%
CYP inhibitory promiscuity	-	0.9171	91.71%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9743	97.43%
Carcinogenicity (trinary)	Non-required	0.5516	55.16%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9249	92.49%
Skin irritation	+	0.5303	53.03%
Skin corrosion	-	0.9692	96.92%
Ames mutagenesis	-	0.6970	69.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.5801	58.01%
skin sensitisation	+	0.5384	53.84%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.8181	81.81%
Estrogen receptor binding	+	0.7306	73.06%
Androgen receptor binding	+	0.6382	63.82%
Thyroid receptor binding	+	0.6823	68.23%
Glucocorticoid receptor binding	+	0.7812	78.12%
Aromatase binding	+	0.5576	55.76%
PPAR gamma	+	0.5747	57.47%
Honey bee toxicity	-	0.8375	83.75%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9928	99.28%

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	97.66%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.49%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.50%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.39%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.01%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.62%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.49%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.09%	91.07%
CHEMBL5028	O14672	ADAM10	83.81%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.29%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.76%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	82.68%	91.49%
CHEMBL2581	P07339	Cathepsin D	82.33%	98.95%
CHEMBL4208	P20618	Proteasome component C5	81.25%	90.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.42%	100.00%

Plants that contains it

• Solidago missouriensis

Cross-Links

• PubChem: 162907483
• LOTUS: LTS0238606
• wikiData: Q105140653