1-[(1S,4S,5R)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl]-3-[(1S,2S,3R,7S,10R,12R,13S)-1-methyl-13-propan-2-yl-11-azapentacyclo[8.5.0.02,12.03,7.07,11]pentadecan-2-yl]propan-1-one

Details

• Internal ID: db8f70be-b315-4a74-9dc0-cc54aeede163
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1-[(1S,4S,5R)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl]-3-[(1S,2S,3R,7S,10R,12R,13S)-1-methyl-13-propan-2-yl-11-azapentacyclo[8.5.0.02,12.03,7.07,11]pentadecan-2-yl]propan-1-one
• SMILES (Canonical): CC(C)C1CCC2(C3CCC45N3C1C2(C4CCC5)CCC(=O)C6(COC7(CCC6O7)C)C)C
• SMILES (Isomeric): CC(C)[C@@H]1CC[C@@]2([C@H]3CC[C@]45N3[C@H]1[C@]2([C@H]4CCC5)CCC(=O)[C@]6(CO[C@@]7(CC[C@H]6O7)C)C)C
• InChI: InChI=1S/C29H45NO3/c1-18(2)19-8-13-26(4)21-9-15-28-12-6-7-20(28)29(26,24(19)30(21)28)16-10-22(31)25(3)17-32-27(5)14-11-23(25)33-27/h18-21,23-24H,6-17H2,1-5H3/t19-,20-,21+,23+,24+,25+,26+,27-,28-,29+/m0/s1
• InChI Key: ANTDTZWYWGCIHC-PTEXQTCISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₅NO₃
• Molecular Weight: 455.70 g/mol
• Exact Mass: 455.33994430 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 5.00

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	98.39%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.61%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.56%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.03%	98.95%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.39%	89.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.17%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.93%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.29%	82.69%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.86%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.49%	96.61%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.47%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	85.43%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	84.52%	90.17%
CHEMBL240	Q12809	HERG	84.25%	89.76%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.61%	89.50%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	83.57%	99.17%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.23%	91.03%
CHEMBL4073	P09237	Matrix metalloproteinase 7	82.59%	97.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.00%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.98%	85.14%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.96%	91.24%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.71%	98.33%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.64%	95.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.07%	99.23%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.07%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.82%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.12%	93.04%

Plants that contains it

• Daphniphyllum calycinum

Cross-Links

• PubChem: 163186440
• LOTUS: LTS0122727
• wikiData: Q104915395