Punctaporonin H

Details

• Internal ID: d0908cf6-9fb5-4533-bbef-31972a5abdcb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: [(1S,2S,4S,5Z,7E,9R)-1,4-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undeca-5,7-dienyl] acetate
• SMILES (Canonical): CC(=O)OC1CC(C=CC=C(C2C1(C(C2)(C)C)O)CO)(C)O
• SMILES (Isomeric): CC(=O)O[C@H]1C[C@](/C=C\C=C(/[C@@H]2[C@@]1(C(C2)(C)C)O)\CO)(C)O
• InChI: InChI=1S/C17H26O5/c1-11(19)22-14-9-16(4,20)7-5-6-12(10-18)13-8-15(2,3)17(13,14)21/h5-7,13-14,18,20-21H,8-10H2,1-4H3/b7-5-,12-6-/t13-,14+,16-,17-/m1/s1
• InChI Key: KVKXBJRFFOSVQZ-IIBQJXEOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₅
• Molecular Weight: 310.40 g/mol
• Exact Mass: 310.17802393 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 0.50

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	98.75%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.65%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.85%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.53%	95.56%
CHEMBL2581	P07339	Cathepsin D	82.61%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.49%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.17%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.15%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583132
• LOTUS: LTS0025867
• wikiData: Q75053330