Botryoanhydride

Details

• Internal ID: 9769813d-f9e0-4565-bfe2-d80d9a2bffc1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: (1S,2R,3S,5R,9R,10R,11R)-2-hydroxy-3-methyl-10-propyl-7,13-dioxatetracyclo[7.5.2.01,11.05,9]hexadecane-6,8,12,14-tetrone
• SMILES (Canonical): CCCC1C2C(=O)OC(=O)C23CCC14C(CC(C3O)C)C(=O)OC4=O
• SMILES (Isomeric): CCC[C@@H]1[C@H]2C(=O)OC(=O)[C@@]23CC[C@]14[C@@H](C[C@@H]([C@H]3O)C)C(=O)OC4=O
• InChI: InChI=1S/C18H22O7/c1-3-4-9-11-14(21)25-16(23)18(11)6-5-17(9)10(7-8(2)12(18)19)13(20)24-15(17)22/h8-12,19H,3-7H2,1-2H3/t8-,9+,10-,11-,12+,17+,18-/m0/s1
• InChI Key: FQGPVVLWZKYVBX-CVOXQCQQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₇
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.13655304 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 1.30

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.05%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.18%	97.09%
CHEMBL2581	P07339	Cathepsin D	93.12%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.46%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.07%	91.11%
CHEMBL299	P17252	Protein kinase C alpha	82.23%	98.03%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.29%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.29%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.85%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.33%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591694
• LOTUS: LTS0059363
• wikiData: Q104999636