(8-Acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) acetate

Details

• Internal ID: b172f512-05e4-4f1f-bdde-e4b624da6e68
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (8-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) acetate
• SMILES (Canonical): CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CC(C5(C4CC(CC5)(C)C)C)OC(=O)C)C)C)C
• SMILES (Isomeric): CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CC(C5(C4CC(CC5)(C)C)C)OC(=O)C)C)C)C
• InChI: InChI=1S/C34H54O4/c1-21(35)37-27-14-15-32(8)25(30(27,5)6)13-16-33(9)26(32)12-11-23-24-19-29(3,4)17-18-31(24,7)28(38-22(2)36)20-34(23,33)10/h11,24-28H,12-20H2,1-10H3
• InChI Key: XYMUPRFFHNVZAF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₄O₄
• Molecular Weight: 526.80 g/mol
• Exact Mass: 526.40221020 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 8.80
• Atomic LogP (AlogP): 8.28
• 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	+	0.9957	99.57%
Caco-2	-	0.6349	63.49%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8588	85.88%
OATP2B1 inhibitior	-	0.7266	72.66%
OATP1B1 inhibitior	-	0.3191	31.91%
OATP1B3 inhibitior	+	0.8330	83.30%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9307	93.07%
P-glycoprotein inhibitior	+	0.7575	75.75%
P-glycoprotein substrate	-	0.8751	87.51%
CYP3A4 substrate	+	0.6869	68.69%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.7364	73.64%
CYP2C9 inhibition	-	0.8119	81.19%
CYP2C19 inhibition	-	0.8294	82.94%
CYP2D6 inhibition	-	0.9545	95.45%
CYP1A2 inhibition	-	0.8988	89.88%
CYP2C8 inhibition	-	0.5629	56.29%
CYP inhibitory promiscuity	-	0.8968	89.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9343	93.43%
Carcinogenicity (trinary)	Non-required	0.6135	61.35%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.8921	89.21%
Skin irritation	+	0.5155	51.55%
Skin corrosion	-	0.9754	97.54%
Ames mutagenesis	-	0.7754	77.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7975	79.75%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	-	0.8069	80.69%
skin sensitisation	-	0.5301	53.01%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.7041	70.41%
Acute Oral Toxicity (c)	III	0.8612	86.12%
Estrogen receptor binding	+	0.7669	76.69%
Androgen receptor binding	+	0.6688	66.88%
Thyroid receptor binding	+	0.6311	63.11%
Glucocorticoid receptor binding	+	0.7875	78.75%
Aromatase binding	+	0.7631	76.31%
PPAR gamma	+	0.7476	74.76%
Honey bee toxicity	-	0.7735	77.35%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5495	54.95%
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	97.43%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.75%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.63%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.50%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.61%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.92%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.11%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.53%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.36%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	82.67%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.82%	95.56%

Plants that contains it

• Trattinnickia burserifolia

Cross-Links

• PubChem: 162820461
• LOTUS: LTS0020366
• wikiData: Q104201460