(1R,4Z,6R,7S,11Z)-4-ethylidene-7-hydroxy-6,14-dimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

Details

• Internal ID: e03c456d-9c25-431e-84dd-c6333d91f078
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (1R,4Z,6R,7S,11Z)-4-ethylidene-7-hydroxy-6,14-dimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
• SMILES (Canonical): CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)O)C
• SMILES (Isomeric): C/C=C\1/C[C@H]([C@@H](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)O)C
• InChI: InChI=1S/C18H25NO6/c1-4-12-9-11(2)15(20)18(23)24-10-13-5-7-19(3)8-6-14(16(13)21)25-17(12)22/h4-5,11,14-15,20H,6-10H2,1-3H3/b12-4-,13-5-/t11-,14-,15+/m1/s1
• InChI Key: SBCVZQRQMVMRIC-LIGFLAMYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₅NO₆
• Molecular Weight: 351.40 g/mol
• Exact Mass: 351.16818752 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 1.20

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
CHEMBL2581	P07339	Cathepsin D	95.69%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.38%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.75%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.93%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.91%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.57%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.26%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.97%	95.89%

Plants that contains it

• Crotalaria laburnifolia

Cross-Links

• PubChem: 163190470
• LOTUS: LTS0051787
• wikiData: Q105249316