Mabetaarigenin A

Details

• Internal ID: 96d1dc33-6e5a-4d9b-b319-d61db5a2bf5b
• Taxonomy: Organoheterocyclic compounds > Oxolanes
• IUPAC Name: (4R,5R,6S,7R,10S)-4,6,7-trihydroxy-10-methyl-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one
• SMILES (Canonical): CC1C=CC(C(C12C(C(=C)OC2=O)O)O)O
• SMILES (Isomeric): C[C@H]1C=C[C@H]([C@H]([C@@]12[C@H](C(=C)OC2=O)O)O)O
• InChI: InChI=1S/C11H14O5/c1-5-3-4-7(12)9(14)11(5)8(13)6(2)16-10(11)15/h3-5,7-9,12-14H,2H2,1H3/t5-,7+,8-,9+,11-/m0/s1
• InChI Key: VYTPSQHQAWGKGW-VYQOJPKJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₅
• Molecular Weight: 226.23 g/mol
• Exact Mass: 226.08412354 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: -0.90

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.69%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.12%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.54%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.84%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.64%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.13%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.89%	99.23%

Plants that contains it

• Alstonia lanceolata
• Alstonia lanceolifera
• Alstonia lenormandii

Cross-Links

• PubChem: 22297595
• LOTUS: LTS0090412
• wikiData: Q105350268