Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2819
- Core Entity Id
- 6322
- Source Entity Count
- 1
- Preferred Name
- (2s)-5,2'-dihydroxy-7,5'-dimethoxyflavanone
- Name En
- Pubchem Id
- 91600795
- Smiles Canonical
- COC1=CC(=C(C=C1)O)C2CC(=O)C3=C(C=C(C=C3O2)OC)O
- Molecular Formula
- C17H16O6
- Molecular Weight
- 316.3090
- Inchikey
- XMFCMXPYIULHFX-HNNXBMFYSA-N
- Inchi
- InChI=1S/C17H16O6/c1-21-9-3-4-12(18)11(5-9)15-8-14(20)17-13(19)6-10(22-2)7-16(17)23-15/h3-7,15,18-19H,8H2,1-2H3/t15-/m0/s1
- Isomeric Smiles
- COC1=CC(=C(C=C1)O)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8215
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.9050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-5,2'-Dihydroxy-7,5'-dimethoxyflavanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-5,2'-Dihydroxy-7,5'-dimethoxyflavanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2s)-5,2'-dihydroxy-7,5'-dimethoxyflavanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-5,2'-dihydroxy-7,5'-dimethoxyflavanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
粗硬毛滇紫草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CU YING MAO DIAN ZI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hispid Onosma*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
粗硬毛滇紫草CU YING MAO DIAN ZI CAOHispid Onosma*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006753
Tcmid
5827
Pub Chem
91600795
Tcmbank
TCMBANKIN041959
Etcm Ingredient
(2S)-5,2'-Dihydroxy-7,5'-dimethoxyflavanone
Itcmdb Generated
ITX-INGREDIENT-9A7CD249A509
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H16O6/c1-21-9-3-4-12(18)11(5-9)15-8-14(20)17-13(19)6-10(22-2)7-16(17)23-15/h3-7,15,18-19H,8H2,1-2H3/t15-/m0/s1
Mol Wt
316.309
Mol Log P
2.821500000000002
In Ch Ikey
XMFCMXPYIULHFX-HNNXBMFYSA-N
Tcm Name
粗硬毛滇紫草
Tcm Name2
CU YING MAO DIAN ZI CAO
Mol2 Path
/TCM_database/2007_3d_all/05828.mol2
Reference
4333
Num Hdonors
2
Tcm Name En
Hispid Onosma*
Drug Likeness
0.905
Num Hacceptors
6
Isomeric Smiles
COC1=CC(=C(C=C1)O)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)OC)O
Canonical Smiles
COC1=CC(=C(C=C1)O)C2CC(=O)C3=C(C=C(C=C3O2)OC)O
Molecular Weight
316.090
Molecular Formula
C17H16O6
Molecular Formula
C17H16O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.903
Quantitative Estimate Of Drug Likeness（Qed）
0.905