Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1723
- Core Entity Id
- 5103
- Source Entity Count
- 1
- Preferred Name
- 2-carboxymethyl-4-(3'-hydroxybutyl)furan
- Name En
- Pubchem Id
- 90775607
- Smiles Canonical
- CC(CCC1=COC(=C1)CC(=O)O)O
- Molecular Formula
- C10H14O4
- Molecular Weight
- 198.2180
- Inchikey
- PPPUPPOQLAUZAW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H14O4/c1-7(11)2-3-8-4-9(14-6-8)5-10(12)13/h4,6-7,11H,2-3,5H2,1H3,(H,12,13)
- Isomeric Smiles
- CC(CCC1=COC(=C1)CC(=O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.2201
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Carboxymethyl-4-(3'-hydroxybutyl)furan
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-carboxymethyl-4-(3'-hydroxybutyl)furan
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-carboxymethyl-4-(3'-hydroxybutyl)furan
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-carboxymethyl-4-(3'-hydroxybutyl)furan
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005449
Tcmid
3180
Pub Chem
90775607
Tcmbank
TCMBANKIN040645
Etcm Ingredient
2-Carboxymethyl-4-(3'-hydroxybutyl)furan
Itcmdb Generated
ITX-INGREDIENT-C3922D99D27F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H14O4/c1-7(11)2-3-8-4-9(14-6-8)5-10(12)13/h4,6-7,11H,2-3,5H2,1H3,(H,12,13)
Mol Wt
198.218
Mol Log P
1.2201
In Ch Ikey
PPPUPPOQLAUZAW-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/03180.mol2
Reference
4784
Num Hdonors
2
Drug Likeness
0.746
Num Hacceptors
3
Isomeric Smiles
CC(CCC1=COC(=C1)CC(=O)O)O
Canonical Smiles
CC(CCC1=COC(=C1)CC(=O)O)O
Molecular Weight
198.090
Molecular Formula
C10H14O4
Molecular Formula
C10H14O4
Molecular Formula
C10H14O4
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.197
Quantitative Estimate Of Drug Likeness（Qed）
0.746