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Ingredient
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Gene Target
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Disease
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Plus 6,743 TCM formulas connecting herbs together
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⚗️ Ingredient

1,3-butanediol

Open on HERB 2.0 ↗
1
Clinical Trials
0
Meta-Analyses
0
PubMed References
Top Conditions Studied with 1,3-butanediol
Heart Failure 1
📋 Sample Trials
NCT05768100
Hemodynamic Effects of Modulating Circulating Ketone Bodies With 1,3-butanediol
Completed · Phase 2
📊 Sample Meta-Analyses
None linked yet.
📚 Sample References
None linked yet.
⚗️ All Ingredient data fields for 1,3-butanediol
⚗️ Identity
Name
1,3-butanediol
Aliases / Synonyms
Butane-1,3-diol; 107-88-0; 1,3-Butylene glycol; Butylene glycol; 1,3-Dihydroxybutane; Methyltrimethylene glycol; 1,3 Butylene glycol; 1,3-Butandiol; (+/-)-1,3-Butanediol
🧪 Chemistry
Molecular Weight
90.1220
LogP
-0.2504
Drug-likeness
0.491
H-Bond Acceptors
2
H-Bond Donors
2
Rotatable Bonds
2
🔬 Structures
Canonical SMILES
CC(CCO)O
Isomeric SMILES
CC(CCO)O
InChIKey
PUPZLCDOIYMWBV-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
🔗 External References
HERB DB
HBIN001148 ↗
PubChem CID
7896 ↗
CAS Number
107-88-0 ↗
NPASS
NPC88887
TCM-ID
9448
🔍 Raw view — every non-empty column on this row (29 fields)
name
1,3-butanediol
common names
Butane-1,3-diol; 107-88-0; 1,3-Butylene glycol; Butylene glycol; 1,3-Dihydroxybutane; Methyltrimethylene glycol; 1,3 Butylene glycol; 1,3-Butandiol; (+/-)-1,3-Butanediol
herb ingredient id
HBIN001148
canonical smiles
CC(CCO)O
isomeric smiles
CC(CCO)O
inchi
InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
inchikey
PUPZLCDOIYMWBV-UHFFFAOYSA-N
mol wt
90.1220
num h acceptors
2
num h donors
2
mol logp
-0.2504
num rotatable bonds
2
drug likeness
0.491
cas id
107-88-0
tcm id ingredient id
9448
pubchem cid
7896
npass id
NPC88887

🏥 Linked Health Topics

1 · diseases via target pathways
Heart Failure
syndrome

📋 Clinical Trials

1 · subject of clinical study
NCT05768100 Hemodynamic Effects of Modulating Circulating Ketone Bodies With 1,3-butanediol
→ Heart Failure
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