(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-yl) acetate

Details

• Internal ID: ca79b991-1814-4a38-90c7-d87838f18bb0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-yl) acetate
• SMILES (Canonical): CC1CCC2(CCC3(C(C2C1C)CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C)C
• SMILES (Isomeric): CC1CCC2(CCC3(C(C2C1C)CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C)C
• InChI: InChI=1S/C32H54O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h20-21,23-27H,10-19H2,1-9H3
• InChI Key: DGCOVEMNYAQPOS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₄O₂
• Molecular Weight: 470.80 g/mol
• Exact Mass: 470.412380961 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 10.50
• Atomic LogP (AlogP): 8.68
• 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	+	0.9973	99.73%
Caco-2	-	0.6278	62.78%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7300	73.00%
OATP2B1 inhibitior	-	0.7131	71.31%
OATP1B1 inhibitior	+	0.8804	88.04%
OATP1B3 inhibitior	+	0.9831	98.31%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.6111	61.11%
P-glycoprotein inhibitior	-	0.4461	44.61%
P-glycoprotein substrate	-	0.8547	85.47%
CYP3A4 substrate	+	0.7191	71.91%
CYP2C9 substrate	-	0.7965	79.65%
CYP2D6 substrate	-	0.8507	85.07%
CYP3A4 inhibition	-	0.8884	88.84%
CYP2C9 inhibition	-	0.8440	84.40%
CYP2C19 inhibition	-	0.5185	51.85%
CYP2D6 inhibition	-	0.9659	96.59%
CYP1A2 inhibition	-	0.8714	87.14%
CYP2C8 inhibition	+	0.4659	46.59%
CYP inhibitory promiscuity	-	0.9614	96.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5626	56.26%
Eye corrosion	-	0.9414	94.14%
Eye irritation	-	0.8837	88.37%
Skin irritation	+	0.5508	55.08%
Skin corrosion	-	0.9713	97.13%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4946	49.46%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.7834	78.34%
skin sensitisation	+	0.6434	64.34%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.6589	65.89%
Acute Oral Toxicity (c)	III	0.8461	84.61%
Estrogen receptor binding	+	0.7446	74.46%
Androgen receptor binding	+	0.7402	74.02%
Thyroid receptor binding	+	0.5595	55.95%
Glucocorticoid receptor binding	+	0.7330	73.30%
Aromatase binding	+	0.7454	74.54%
PPAR gamma	+	0.6447	64.47%
Honey bee toxicity	-	0.6129	61.29%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5945	59.45%
Fish aquatic toxicity	+	0.9866	98.66%

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	96.36%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.00%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.01%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.96%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.85%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	87.41%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.06%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.35%	94.75%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.30%	89.05%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	80.58%	98.99%
CHEMBL5255	O00206	Toll-like receptor 4	80.04%	92.50%

Plants that contains it

• Ageratum fastigiatum

Cross-Links

• PubChem: 14140100
• LOTUS: LTS0183029
• wikiData: Q104978585