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Plus 6,743 TCM formulas connecting herbs together
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⚗️ Ingredient

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

Open on HERB 2.0 ↗
0
Clinical Trials
0
Meta-Analyses
0
PubMed References
⚗️ All Ingredient data fields for 4-(2-docosyloxycarbonyl-vinyl)-benzoic,acid
⚗️ Identity
Name
4-(2-docosyloxycarbonyl-vinyl)-benzoic,acid
🧪 Chemistry
Molecular Weight
500.7640
LogP
9.7631
Drug-likeness
0.087
Oral Bioavailability
36.5770
H-Bond Acceptors
3
H-Bond Donors
1
Rotatable Bonds
24
🔬 Structures
Canonical SMILES
CCCCCCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC=C(C=C1)C(=O)O
Isomeric SMILES
CCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC=C(C=C1)C(=O)O
InChIKey
HPMUMFXQMOBRMC-SOYKGTTHSA-N
InChI
InChI=1S/C32H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-36-31(33)27-24-29-22-25-30(26-23-29)32(34)35/h22-27H,2-21,28H2,1H3,(H,34,35)/b27-24+
🔗 External References
HERB DB
HBIN009875 ↗
PubChem CID
101237996 ↗
SymMap
10338
TCMSP
MOL009174
🔍 Raw view — every non-empty column on this row (30 fields)
name
4-(2-docosyloxycarbonyl-vinyl)-benzoic,acid
herb ingredient id
HBIN009875
canonical smiles
CCCCCCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC=C(C=C1)C(=O)O
isomeric smiles
CCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC=C(C=C1)C(=O)O
inchi
InChI=1S/C32H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-36-31(33)27-24-29-22-25-30(26-23-29)32(34)35/h22-27H,2-21,28H2,1H3,(H,34,35)/b27-24+
inchikey
HPMUMFXQMOBRMC-SOYKGTTHSA-N
mol wt
500.7640
num h acceptors
3
num h donors
1
mol logp
9.7631
num rotatable bonds
24
drug likeness
0.087
ob score
36.5770
symmap mol id
10338
tcmsp ingredient id
MOL009174
pubchem cid
101237996
tcmsp mol id
MOL009174
tcmsp molecule id
9174

🌿 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