Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35465
- Core Entity Id
- 42609
- Source Entity Count
- 1
- Preferred Name
- Trans-3-acetoxy-5,7-dihydroxyflavanone
- Name En
- Pubchem Id
- 5320525
- Smiles Canonical
- CC(=O)OC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3
- Molecular Formula
- C17H12O6
- Molecular Weight
- 312.2770
- Inchikey
- VTNJLLOJTCYTNZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H12O6/c1-9(18)22-17-15(21)14-12(20)7-11(19)8-13(14)23-16(17)10-5-3-2-4-6-10/h2-8,19-20H,1H3
- Isomeric Smiles
- CC(=O)OC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3
- Cas Id
- Ob Score
- Mol Logp
- 2.7965
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trans-3-acetoxy-5,7-dihydroxyflavanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trans-3-acetoxy-5,7-dihydroxyflavanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
trans-3-Acetoxy-5,7-dihydroxyflavanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
trans-3-acetoxy-5,7-dihydroxyflavanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
SCHEMBL4157325
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4157325
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL4157325
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046675
Npass
NPC133030
Tcmid
165
Pub Chem
5320525
Tcmbank
TCMBANKIN040461
Etcm Ingredient
trans-3-Acetoxy-5,7-dihydroxyflavanone
Itcmdb Generated
ITX-INGREDIENT-45B3907C5F36
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H12O6/c1-9(18)22-17-15(21)14-12(20)7-11(19)8-13(14)23-16(17)10-5-3-2-4-6-10/h2-8,19-20H,1H3
Mol Wt
312.277
Smiles
CC(=O)OC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3
Mol Log P
2.796500000000002
In Ch Ikey
VTNJLLOJTCYTNZ-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/00165.mol2
Reference
2212
Num Hdonors
2
Drug Likeness
0.706
Num Hacceptors
6
Isomeric Smiles
CC(=O)OC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3
Canonical Smiles
CC(=O)OC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3
Herb Alias Names
SCHEMBL4157325
Molecular Weight
314.080
Molecular Formula
C17H14O6
Molecular Formula
C17H12O6
Molecular Formula
C17H12O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.028
Quantitative Estimate Of Drug Likeness（Qed）
0.827