6,6,10,14,19,23,27,27-Octamethyldotriaconta-8,10,12,14,16,18,20,22,24-nonaene-2,7,26,31-tetrone

Details

• Internal ID: 3cf91bf5-318b-4b75-b7e5-589d5d517d70
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 6,6,10,14,19,23,27,27-octamethyldotriaconta-8,10,12,14,16,18,20,22,24-nonaene-2,7,26,31-tetrone
• SMILES (Canonical): CC(=O)CCCC(C)(C)C(=O)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C(C)(C)CCCC(=O)C)C)C
• SMILES (Isomeric): CC(=O)CCCC(C)(C)C(=O)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C(C)(C)CCCC(=O)C)C)C
• InChI: InChI=1S/C40H56O4/c1-31(19-13-21-33(3)25-27-37(43)39(7,8)29-15-23-35(5)41)17-11-12-18-32(2)20-14-22-34(4)26-28-38(44)40(9,10)30-16-24-36(6)42/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3
• InChI Key: UQKVQNUNGXYNOJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₆O₄
• Molecular Weight: 600.90 g/mol
• Exact Mass: 600.41786026 g/mol
• Topological Polar Surface Area (TPSA): 68.30 Ų
• XlogP: 10.00
• Atomic LogP (AlogP): 10.26
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9748	97.48%
Caco-2	-	0.8144	81.44%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4865	48.65%
OATP2B1 inhibitior	-	0.7155	71.55%
OATP1B1 inhibitior	+	0.8309	83.09%
OATP1B3 inhibitior	+	0.9366	93.66%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	1.0000	100.00%
P-glycoprotein inhibitior	+	0.8362	83.62%
P-glycoprotein substrate	-	0.8020	80.20%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8568	85.68%
CYP3A4 inhibition	-	0.8222	82.22%
CYP2C9 inhibition	-	0.8488	84.88%
CYP2C19 inhibition	-	0.8758	87.58%
CYP2D6 inhibition	-	0.9352	93.52%
CYP1A2 inhibition	-	0.7742	77.42%
CYP2C8 inhibition	-	0.9180	91.80%
CYP inhibitory promiscuity	-	0.8236	82.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5523	55.23%
Carcinogenicity (trinary)	Non-required	0.6145	61.45%
Eye corrosion	-	0.7053	70.53%
Eye irritation	-	0.9048	90.48%
Skin irritation	+	0.7285	72.85%
Skin corrosion	-	0.9426	94.26%
Ames mutagenesis	-	0.7791	77.91%
Human Ether-a-go-go-Related Gene inhibition	+	0.8549	85.49%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.6228	62.28%
skin sensitisation	+	0.8380	83.80%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.9111	91.11%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.5129	51.29%
Acute Oral Toxicity (c)	III	0.6339	63.39%
Estrogen receptor binding	+	0.8159	81.59%
Androgen receptor binding	+	0.6497	64.97%
Thyroid receptor binding	+	0.7166	71.66%
Glucocorticoid receptor binding	+	0.7082	70.82%
Aromatase binding	-	0.6312	63.12%
PPAR gamma	+	0.6978	69.78%
Honey bee toxicity	-	0.9113	91.13%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.8280	82.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.45%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.39%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.18%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.00%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.81%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	86.12%	83.82%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.26%	96.95%
CHEMBL2039	P27338	Monoamine oxidase B	81.65%	92.51%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.63%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	80.98%	94.73%

Plants that contains it

• Triphasia trifolia

Cross-Links

• PubChem: 73656900
• LOTUS: LTS0212027
• wikiData: Q105277314