[1,5-dimethyl-8-[2-[(3R,7R,14R)-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,11]hexadec-12-en-2-yl]ethyl]-7-oxo-6-oxabicyclo[3.2.1]octan-2-yl] acetate

Details

• Internal ID: a261393a-7088-49f4-b0b0-194b7de73407
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [1,5-dimethyl-8-[2-[(3R,7R,14R)-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,11]hexadec-12-en-2-yl]ethyl]-7-oxo-6-oxabicyclo[3.2.1]octan-2-yl] acetate
• SMILES (Canonical): CC(C)C1CCC2(C3CCC45C3N=C1C2(C4CCC5)CCC6C7(CCC(C6(C(=O)O7)C)OC(=O)C)C)C
• SMILES (Isomeric): CC(C)[C@H]1CCC2(C3CC[C@@]45C3N=C1C2([C@@H]4CCC5)CCC6C7(CCC(C6(C(=O)O7)C)OC(=O)C)C)C
• InChI: InChI=1S/C32H47NO4/c1-18(2)20-9-14-28(4)21-10-16-31-13-7-8-23(31)32(28,25(20)33-26(21)31)17-11-22-29(5)15-12-24(36-19(3)34)30(22,6)27(35)37-29/h18,20-24,26H,7-17H2,1-6H3/t20-,21?,22?,23-,24?,26?,28?,29?,30?,31-,32?/m1/s1
• InChI Key: GVRZVXAZUMNJAE-NMSNGUJXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₇NO₄
• Molecular Weight: 509.70 g/mol
• Exact Mass: 509.35050898 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 6.52
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9571	95.71%
Caco-2	-	0.7252	72.52%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6743	67.43%
OATP2B1 inhibitior	-	0.7148	71.48%
OATP1B1 inhibitior	+	0.8321	83.21%
OATP1B3 inhibitior	+	0.9320	93.20%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8335	83.35%
P-glycoprotein inhibitior	+	0.5789	57.89%
P-glycoprotein substrate	+	0.5191	51.91%
CYP3A4 substrate	+	0.7317	73.17%
CYP2C9 substrate	-	0.8004	80.04%
CYP2D6 substrate	-	0.8510	85.10%
CYP3A4 inhibition	-	0.8472	84.72%
CYP2C9 inhibition	-	0.8543	85.43%
CYP2C19 inhibition	-	0.8413	84.13%
CYP2D6 inhibition	-	0.9307	93.07%
CYP1A2 inhibition	-	0.8257	82.57%
CYP2C8 inhibition	+	0.6465	64.65%
CYP inhibitory promiscuity	-	0.9120	91.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6329	63.29%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.8964	89.64%
Skin irritation	-	0.7270	72.70%
Skin corrosion	-	0.8487	84.87%
Ames mutagenesis	-	0.5554	55.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6579	65.79%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	-	0.5344	53.44%
skin sensitisation	-	0.8116	81.16%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6205	62.05%
Estrogen receptor binding	+	0.7767	77.67%
Androgen receptor binding	+	0.7582	75.82%
Thyroid receptor binding	+	0.5606	56.06%
Glucocorticoid receptor binding	+	0.7484	74.84%
Aromatase binding	+	0.7672	76.72%
PPAR gamma	+	0.6336	63.36%
Honey bee toxicity	-	0.7754	77.54%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5150	51.50%
Fish aquatic toxicity	+	0.9521	95.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.01%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.83%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.29%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.13%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.85%	97.25%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.06%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.70%	95.56%
CHEMBL259	P32245	Melanocortin receptor 4	87.14%	95.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.84%	95.89%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	84.41%	92.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.56%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.21%	92.62%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.01%	98.33%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.93%	89.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.93%	89.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.92%	95.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.59%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.49%	85.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.38%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.29%	82.69%

Plants that contains it

• Daphniphyllum pentandrum

Cross-Links

• PubChem: 101864271
• LOTUS: LTS0014605
• wikiData: Q105021592