[(3R,3aR,4R,5S,5aS,8R,10bS)-3-acetyloxy-2,2,5,8-tetramethyl-3,3a,4,5,5a,6,7,8,9,10b-decahydro-1H-pyren-4-yl] acetate

Details

• Internal ID: 61243e8a-e9d7-4cc5-a115-ea86f8c5d159
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: [(3R,3aR,4R,5S,5aS,8R,10bS)-3-acetyloxy-2,2,5,8-tetramethyl-3,3a,4,5,5a,6,7,8,9,10b-decahydro-1H-pyren-4-yl] acetate
• InChI: InChI=1S/C24H34O4/c1-12-7-9-18-13(2)22(27-14(3)25)21-19-16(8-10-17(12)20(18)19)11-24(5,6)23(21)28-15(4)26/h8,12-13,18-19,21-23H,7,9-11H2,1-6H3/t12-,13+,18+,19+,21-,22-,23-/m1/s1
• InChI Key: NOEYXOCPONNRST-ODTODGORSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₄
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.24570956 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.83
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.6888	68.88%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8169	81.69%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8705	87.05%
OATP1B3 inhibitior	+	0.7939	79.39%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.6907	69.07%
P-glycoprotein inhibitior	+	0.6903	69.03%
P-glycoprotein substrate	-	0.7894	78.94%
CYP3A4 substrate	+	0.6412	64.12%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.8121	81.21%
CYP2C9 inhibition	-	0.6271	62.71%
CYP2C19 inhibition	-	0.7866	78.66%
CYP2D6 inhibition	-	0.9542	95.42%
CYP1A2 inhibition	-	0.7001	70.01%
CYP2C8 inhibition	-	0.6145	61.45%
CYP inhibitory promiscuity	-	0.8527	85.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9243	92.43%
Carcinogenicity (trinary)	Non-required	0.5773	57.73%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.8748	87.48%
Skin irritation	-	0.5171	51.71%
Skin corrosion	-	0.9677	96.77%
Ames mutagenesis	-	0.6670	66.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7717	77.17%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.5686	56.86%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.6420	64.20%
Acute Oral Toxicity (c)	III	0.6355	63.55%
Estrogen receptor binding	+	0.6764	67.64%
Androgen receptor binding	+	0.6193	61.93%
Thyroid receptor binding	-	0.5262	52.62%
Glucocorticoid receptor binding	+	0.6602	66.02%
Aromatase binding	-	0.7160	71.60%
PPAR gamma	+	0.6783	67.83%
Honey bee toxicity	-	0.7580	75.80%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5150	51.50%
Fish aquatic toxicity	+	1.0000	100.00%

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	97.31%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.81%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.92%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.02%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.80%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	84.61%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.40%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.36%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	82.00%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21601929
• LOTUS: LTS0176218
• wikiData: Q105182536