IngredientID 255
2-[(2s)-2-hydroxypropyl]-5-methyl-7-hydroxy-4h-1-benzopyran-4-one
C13H14O4
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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 255
- Core Entity Id
- 2528
- Source Entity Count
- 1
- Preferred Name
- 2-[(2s)-2-hydroxypropyl]-5-methyl-7-hydroxy-4h-1-benzopyran-4-one
- Name En
- Pubchem Id
- 45272307
- Smiles Canonical
- CC1=CC(=CC2=C1C(=O)C=C(O2)CC(C)O)O
- Molecular Formula
- C13H14O4
- Molecular Weight
- 234.2510
- Inchikey
- ZYCNQWOKCMJKEZ-QMMMGPOBSA-N
- Inchi
- InChI=1S/C13H14O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,8,14-15H,4H2,1-2H3/t8-/m0/s1
- Isomeric Smiles
- CC1=CC(=CC2=C1C(=O)C=C(O2)C[C@H](C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.7303
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-[(2S)-2-Hydroxypropyl]-5-Methyl-7-Hydroxy-4H-1-Benzopyran-4-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-[(2S)-2-Hydroxypropyl]-5-methyl-7-hydroxy-4H-1-benzopyran-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[(2s)-2-hydroxypropyl]-5-methyl-7-hydroxy-4h-1-benzopyran-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-[(2s)-2-hydroxypropyl]-5-methyl-7-hydroxy-4h-1-benzopyran-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-Hydroxy-2-[(2S)-2-hydroxypropyl]-5-methyl-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxy-2-[(2S)-2-hydroxypropyl]-5-methyl-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL571008
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL571008
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301168236
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301168236
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00488634-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00488634-01
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
7-Hydroxy-2-[(2S)-2-hydroxypropyl]-5-methyl-4H-1-benzopyran-4-oneCHEMBL571008DTXSID301168236NCGC00488634-01
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003768
Npass
NPC91409
Tcmid
102161021736225
Sym Map
SMIT20723
Pub Chem
45272307
Tcmbank
TCMBANKIN009520TCMBANKIN059864
Itcmdb Generated
ITX-INGREDIENT-6CB46E5F8924
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H14O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,8,14-15H,4H2,1-2H3/t8-/m0/s1
Mol Wt
234.251
Smiles
CC1=CC(=CC2=C1C(=O)C=C(O2)CC(C)O)O
Mol Log P
1.73032
Version
v2
In Ch Ikey
ZYCNQWOKCMJKEZ-QMMMGPOBSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.83
Num Hacceptors
4
Isomeric Smiles
CC1=CC(=CC2=C1C(=O)C=C(O2)C[C@H](C)O)O
Canonical Smiles
CC1=CC(=CC2=C1C(=O)C=C(O2)CC(C)O)O
Herb Alias Names
CHEMBL571008DTXSID301168236NCGC00488634-017-Hydroxy-2-[(2S)-2-hydroxypropyl]-5-methyl-4H-1-benzopyran-4-one
Molecular Weight
234.25 g/mol
Molecular Formula
C13H14O4
Molecular Formula
C13H14O4
Num Rotatable Bonds
2