[2-[(2S,4aS,4bS,8aS)-4b,8,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9-decahydrophenanthren-2-yl]-2-acetyloxyethyl] acetate

Details

• Internal ID: 25f5aea7-117d-4b61-978e-d9b475f7184f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [2-[(2S,4aS,4bS,8aS)-4b,8,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9-decahydrophenanthren-2-yl]-2-acetyloxyethyl] acetate
• InChI: InChI=1S/C23H36O4/c1-15(24)26-14-20(27-16(2)25)18-7-9-19-17(13-18)8-10-21-22(3,4)11-6-12-23(19,21)5/h8,18-21H,6-7,9-14H2,1-5H3/t18-,19-,20?,21-,23+/m0/s1
• InChI Key: JINZLFUWIKMQKG-QEYOZYJFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₆O₄
• Molecular Weight: 376.50 g/mol
• Exact Mass: 376.26135963 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 5.06
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9931	99.31%
Caco-2	+	0.6208	62.08%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8325	83.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8367	83.67%
OATP1B3 inhibitior	+	0.8437	84.37%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8758	87.58%
P-glycoprotein inhibitior	-	0.4582	45.82%
P-glycoprotein substrate	-	0.7076	70.76%
CYP3A4 substrate	+	0.6431	64.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.7955	79.55%
CYP2C9 inhibition	-	0.6517	65.17%
CYP2C19 inhibition	-	0.7656	76.56%
CYP2D6 inhibition	-	0.9229	92.29%
CYP1A2 inhibition	-	0.8796	87.96%
CYP2C8 inhibition	+	0.4770	47.70%
CYP inhibitory promiscuity	-	0.6280	62.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.5720	57.20%
Eye corrosion	-	0.9799	97.99%
Eye irritation	-	0.8953	89.53%
Skin irritation	-	0.7636	76.36%
Skin corrosion	-	0.9848	98.48%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4262	42.62%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.6126	61.26%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6170	61.70%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.5574	55.74%
Acute Oral Toxicity (c)	IV	0.5061	50.61%
Estrogen receptor binding	+	0.7304	73.04%
Androgen receptor binding	+	0.5543	55.43%
Thyroid receptor binding	+	0.6675	66.75%
Glucocorticoid receptor binding	+	0.6450	64.50%
Aromatase binding	-	0.6574	65.74%
PPAR gamma	-	0.4935	49.35%
Honey bee toxicity	-	0.8067	80.67%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5305	53.05%
Fish aquatic toxicity	+	0.9971	99.71%

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	99.14%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.32%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.85%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.56%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	92.72%	83.82%
CHEMBL2581	P07339	Cathepsin D	88.01%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.69%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.59%	97.09%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.04%	95.71%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.63%	91.07%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.31%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.49%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.29%	82.69%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.77%	93.56%

Plants that contains it

• Hyptis dilatata

Cross-Links

• PubChem: 102316912
• LOTUS: LTS0108457
• wikiData: Q105129214