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⚗️ Ingredient

4-(2-eicosyloxycarbonyl-vinyl)-benzoic,acid

Open on HERB 2.0 ↗
0
Clinical Trials
0
Meta-Analyses
0
PubMed References
⚗️ All Ingredient data fields for 4-(2-eicosyloxycarbonyl-vinyl)-benzoic,acid
⚗️ Identity
Name
4-(2-eicosyloxycarbonyl-vinyl)-benzoic,acid
🧪 Chemistry
Molecular Weight
472.7100
LogP
8.9829
Drug-likeness
0.104
Oral Bioavailability
37.8540
H-Bond Acceptors
3
H-Bond Donors
1
Rotatable Bonds
22
🔬 Structures
Canonical SMILES
CCCCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC=C(C=C1)C(=O)O
Isomeric SMILES
CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC=C(C=C1)C(=O)O
InChIKey
ACAIXFRHKJUBOS-YYDJUVGSSA-N
InChI
InChI=1S/C30H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-34-29(31)25-22-27-20-23-28(24-21-27)30(32)33/h20-25H,2-19,26H2,1H3,(H,32,33)/b25-22+
🔗 External References
HERB DB
HBIN009877 ↗
PubChem CID
101237995 ↗
SymMap
10339
TCMSP
MOL009175
🔍 Raw view — every non-empty column on this row (30 fields)
name
4-(2-eicosyloxycarbonyl-vinyl)-benzoic,acid
herb ingredient id
HBIN009877
canonical smiles
CCCCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC=C(C=C1)C(=O)O
isomeric smiles
CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC=C(C=C1)C(=O)O
inchi
InChI=1S/C30H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-34-29(31)25-22-27-20-23-28(24-21-27)30(32)33/h20-25H,2-19,26H2,1H3,(H,32,33)/b25-22+
inchikey
ACAIXFRHKJUBOS-YYDJUVGSSA-N
mol wt
472.7100
num h acceptors
3
num h donors
1
mol logp
8.9829
num rotatable bonds
22
drug likeness
0.104
ob score
37.8540
symmap mol id
10339
tcmsp ingredient id
MOL009175
pubchem cid
101237995
tcmsp mol id
MOL009175
tcmsp molecule id
9175

🌿 Related Herbs

1 · contains this compound
Ephedra
Ma Huang
How relationships are computed
  • Clinical Trials / Meta-Analyses / References: direct foreign-key link via subject_entity_id (Phase 2d wireup)
  • Formula ↔ Herbs: text bridge via formulas.herbs_in_pinyin matching herbs.pinyin_name
  • Herb ↔ Ingredient: ACTIVE — direct link via herb_ingredients
  • Ingredient ↔ Target: ACTIVE — direct link via ingredient_targets
  • Target ↔ Disease: ACTIVE — direct link via target_health_topics
  • Herb → Target → Disease (full chemical spine): ACTIVE — joins all three link tables