(1S,3S,5R,7S)-1,7-diphenylheptane-1,3,5,7-tetrol

Details

• Internal ID: 733a1fcd-35e8-45e8-ac6a-62b2e913f8b0
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: (1S,3S,5R,7S)-1,7-diphenylheptane-1,3,5,7-tetrol
• SMILES (Canonical): C1=CC=C(C=C1)C(CC(CC(CC(C2=CC=CC=C2)O)O)O)O
• SMILES (Isomeric): C1=CC=C(C=C1)[C@H](C[C@@H](C[C@@H](C[C@@H](C2=CC=CC=C2)O)O)O)O
• InChI: InChI=1S/C19H24O4/c20-16(12-18(22)14-7-3-1-4-8-14)11-17(21)13-19(23)15-9-5-2-6-10-15/h1-10,16-23H,11-13H2/t16-,17+,18-,19-/m0/s1
• InChI Key: LZKJEHZOSHVRBN-RDGPPVDQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₄
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.16745924 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 1.80

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
CHEMBL221	P23219	Cyclooxygenase-1	95.48%	90.17%
CHEMBL2581	P07339	Cathepsin D	93.47%	98.95%
CHEMBL3902	P09211	Glutathione S-transferase Pi	91.91%	93.81%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.79%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.43%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.16%	96.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.38%	94.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.27%	95.56%

Plants that contains it

• Dioscorea spongiosa

Cross-Links

• PubChem: 25072202
• LOTUS: LTS0119301
• wikiData: Q105159946