Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3769
- Core Entity Id
- 7376
- Source Entity Count
- 1
- Preferred Name
- 3-acetylaltholactone
- Name En
- Pubchem Id
- 10355968
- Smiles Canonical
- CC(=O)OC1C2C(C=CC(=O)O2)OC1C3=CC=CC=C3
- Molecular Formula
- C15H14O5
- Molecular Weight
- 274.2720
- Inchikey
- PQTDQVRTMJEDLP-ZGKBOVNRSA-N
- Inchi
- InChI=1S/C15H14O5/c1-9(16)18-15-13(10-5-3-2-4-6-10)19-11-7-8-12(17)20-14(11)15/h2-8,11,13-15H,1H3/t11-,13+,14+,15+/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1[C@H]2[C@H](C=CC(=O)O2)O[C@@H]1C3=CC=CC=C3
- Cas Id
- Ob Score
- Mol Logp
- 1.5398
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-acetylaltholactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-acetylaltholactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-acetylaltholactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-3-O-ACETYLALTHOLACTONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-3-O-ACETYLALTHOLACTONE
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2397520
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2397520
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,3Ar,7aS)-5-oxo-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,3Ar,7aS)-5-oxo-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-3-O-ACETYLALTHOLACTONECHEMBL2397520[(2R,3R,3Ar,7aS)-5-oxo-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007872
Npass
NPC234305
Tcmid
311
Pub Chem
10355968
Tcmbank
TCMBANKIN028454
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H14O5/c1-9(16)18-15-13(10-5-3-2-4-6-10)19-11-7-8-12(17)20-14(11)15/h2-8,11,13-15H,1H3/t11-,13+,14+,15+/m0/s1
Mol Wt
274.272
Smiles
CC(=O)OC1C2C(C=CC(=O)O2)OC1C3=CC=CC=C3
Mol Log P
1.5398
In Ch Ikey
PQTDQVRTMJEDLP-ZGKBOVNRSA-N
Num Hdonors
0
Drug Likeness
0.765
Num Hacceptors
5
Isomeric Smiles
CC(=O)O[C@H]1[C@H]2[C@H](C=CC(=O)O2)O[C@@H]1C3=CC=CC=C3
Canonical Smiles
CC(=O)OC1C2C(C=CC(=O)O2)OC1C3=CC=CC=C3
Herb Alias Names
CHEMBL2397520(+)-3-O-ACETYLALTHOLACTONE[(2R,3R,3Ar,7aS)-5-oxo-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate
Molecular Weight
274.27 g/mol
Molecular Formula
C15H14O5
Molecular Formula
C15H14O5
Num Rotatable Bonds
2