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
- 7436
- Core Entity Id
- 11446
- Source Entity Count
- 1
- Preferred Name
- 6-acetyl-2-hydroxymethyl-2-methylchroman-4-one
- Name En
- Pubchem Id
- 102064909
- Smiles Canonical
- CC(=O)C1=CC2=C(C=C1)OC(CC2=O)(C)CO
- Molecular Formula
- C13H14O4
- Molecular Weight
- 234.2510
- Inchikey
- BLZODKWLXWVJLS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H14O4/c1-8(15)9-3-4-12-10(5-9)11(16)6-13(2,7-14)17-12/h3-5,14H,6-7H2,1-2H3
- Isomeric Smiles
- CC(=O)C1=CC2=C(C=C1)OC(CC2=O)(C)CO
- Cas Id
- Ob Score
- Mol Logp
- 1.6054
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-Acetyl-2-hydroxymethyl-2-methylchroman-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-acetyl-2-hydroxymethyl-2-methylchroman-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-acetyl-2-hydroxymethyl-2-methylchroman-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
三七草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN QI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Gynura
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
三七草SAN QI CAOGynura
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012160
Tcmid
424
Pub Chem
102064909
Tcmbank
TCMBANKIN043694
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H14O4/c1-8(15)9-3-4-12-10(5-9)11(16)6-13(2,7-14)17-12/h3-5,14H,6-7H2,1-2H3
Mol Wt
234.2509999999999
Mol Log P
1.6054
In Ch Ikey
BLZODKWLXWVJLS-UHFFFAOYSA-N
Tcm Name
三七草
Tcm Name2
SAN QI CAO
Mol2 Path
/TCM_database/2007_3d_all/00424.mol2
Reference
5427
Num Hdonors
1
Tcm Name En
Gynura
Drug Likeness
0.789
Num Hacceptors
4
Isomeric Smiles
CC(=O)C1=CC2=C(C=C1)OC(CC2=O)(C)CO
Canonical Smiles
CC(=O)C1=CC2=C(C=C1)OC(CC2=O)(C)CO
Molecular Formula
C13H14O4
Num Rotatable Bonds
2