(4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) acetate

Details

• Internal ID: dc609751-eae6-4e0b-b580-00a2ea1df53a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: (4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) acetate
• InChI: InChI=1S/C31H50O2/c1-20-10-9-15-28(5)18-19-30(7)22(26(20)28)11-12-24-29(6)16-14-25(33-21(2)32)27(3,4)23(29)13-17-31(24,30)8/h9-10,20,22-26H,11-19H2,1-8H3
• InChI Key: MEJDDGCMDQZTHG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₀O₂
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.381080833 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 9.60
• Atomic LogP (AlogP): 8.21
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• 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	-	0.5908	59.08%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5979	59.79%
OATP2B1 inhibitior	-	0.8626	86.26%
OATP1B1 inhibitior	+	0.8486	84.86%
OATP1B3 inhibitior	+	0.9663	96.63%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8605	86.05%
P-glycoprotein inhibitior	+	0.6114	61.14%
P-glycoprotein substrate	-	0.8287	82.87%
CYP3A4 substrate	+	0.7158	71.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8683	86.83%
CYP3A4 inhibition	-	0.8532	85.32%
CYP2C9 inhibition	-	0.9078	90.78%
CYP2C19 inhibition	+	0.6854	68.54%
CYP2D6 inhibition	-	0.9626	96.26%
CYP1A2 inhibition	-	0.8654	86.54%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.9209	92.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9043	90.43%
Carcinogenicity (trinary)	Non-required	0.5360	53.60%
Eye corrosion	-	0.9653	96.53%
Eye irritation	-	0.9467	94.67%
Skin irritation	+	0.5450	54.50%
Skin corrosion	-	0.9853	98.53%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7295	72.95%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.8209	82.09%
skin sensitisation	+	0.7321	73.21%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.6360	63.60%
Acute Oral Toxicity (c)	III	0.8582	85.82%
Estrogen receptor binding	+	0.8287	82.87%
Androgen receptor binding	+	0.6959	69.59%
Thyroid receptor binding	+	0.6012	60.12%
Glucocorticoid receptor binding	+	0.7765	77.65%
Aromatase binding	+	0.7542	75.42%
PPAR gamma	+	0.6507	65.07%
Honey bee toxicity	-	0.6872	68.72%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5145	51.45%
Fish aquatic toxicity	+	0.9945	99.45%

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	96.78%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.19%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.66%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.95%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.93%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.44%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	84.95%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.89%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.90%	91.19%
CHEMBL2581	P07339	Cathepsin D	83.82%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.57%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.59%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.27%	86.33%

Plants that contains it

• Liatris microcephala

Cross-Links

• PubChem: 73819420
• LOTUS: LTS0167413
• wikiData: Q105162266