12,13-hydro-12-methoxymacrosphelide B

Details

• Internal ID: 0ea8d5da-9687-4ad5-aac7-1dcca8e74570
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (4S,7Z,9R,10S,13S,16S)-9-hydroxy-13-methoxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone
• SMILES (Canonical): CC1CC(=O)OC(C(=O)CC(C(=O)OC(C(C=CC(=O)O1)O)C)OC)C
• SMILES (Isomeric): C[C@H]1CC(=O)O[C@H](C(=O)C[C@@H](C(=O)O[C@H]([C@@H](/C=C\C(=O)O1)O)C)OC)C
• InChI: InChI=1S/C17H24O9/c1-9-7-16(21)25-11(3)13(19)8-14(23-4)17(22)26-10(2)12(18)5-6-15(20)24-9/h5-6,9-12,14,18H,7-8H2,1-4H3/b6-5-/t9-,10-,11-,12+,14-/m0/s1
• InChI Key: YDSGABQYSNZCFX-VHVRCCSZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₉
• Molecular Weight: 372.40 g/mol
• Exact Mass: 372.14203234 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: 0.20

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.33%	85.14%
CHEMBL2581	P07339	Cathepsin D	90.56%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.34%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.22%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.04%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.63%	91.11%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.77%	86.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.55%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.60%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.29%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583778
• LOTUS: LTS0137646
• wikiData: Q75067364