Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2856
- Core Entity Id
- 6365
- Source Entity Count
- 1
- Preferred Name
- (2's)-7-hydroxy-5-hydroxymethyl-2-(2'-hydroxypropyl)chromone
- Name En
- Pubchem Id
- 10977864
- Smiles Canonical
- CC(CC1=CC(=O)C2=C(C=C(C=C2O1)O)CO)O
- Molecular Formula
- C13H14O5
- Molecular Weight
- 250.2500
- Inchikey
- IXBRSDJVIGCXMC-ZETCQYMHSA-N
- Inchi
- InChI=1S/C13H14O5/c1-7(15)2-10-5-11(17)13-8(6-14)3-9(16)4-12(13)18-10/h3-5,7,14-16H,2,6H2,1H3/t7-/m0/s1
- Isomeric Smiles
- C[C@@H](CC1=CC(=O)C2=C(C=C(C=C2O1)O)CO)O
- Cas Id
- Ob Score
- Mol Logp
- 0.9142
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2'S)-7-Hydroxy-5-hydroxymethyl-2-(2'-hydroxypropyl) chromone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2'S)-7-Hydroxy-5-hydroxymethyl-2-(2'-hydroxypropyl) chromone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2's)-7-hydroxy-5-hydroxymethyl-2-(2'-hydroxypropyl)chromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2's)-7-hydroxy-5-hydroxymethyl-2-(2'-hydroxypropyl)chromone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
婆罗门皂荚
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PO LUO MEN ZAO JIA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Goldenshower Senna Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2'S)-7-Hydroxy-5-hydroxymethyl-2-(2'-hydroxypropyl) chromone婆罗门皂荚PO LUO MEN ZAO JIAGoldenshower Senna Fruit
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006790
Tcmid
10204
Pub Chem
10977864
Tcmbank
TCMBANKIN030365
Etcm Ingredient
(2'S)-7-Hydroxy-5-hydroxymethyl-2-(2'-hydroxypropyl) chromone
Itcmdb Generated
ITX-INGREDIENT-32218682407DITX-INGREDIENT-7B7DE1B13DE7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H14O5/c1-7(15)2-10-5-11(17)13-8(6-14)3-9(16)4-12(13)18-10/h3-5,7,14-16H,2,6H2,1H3/t7-/m0/s1
Mol Wt
250.25
Mol Log P
0.9141999999999999
In Ch Ikey
IXBRSDJVIGCXMC-ZETCQYMHSA-N
Tcm Name
婆罗门皂荚
Tcm Name2
PO LUO MEN ZAO JIA
Mol2 Path
/TCM_database/2007_3d_all/10205.mol2
Reference
4642
Num Hdonors
3
Tcm Name En
Goldenshower Senna Fruit
Drug Likeness
0.753
Num Hacceptors
5
Isomeric Smiles
C[C@@H](CC1=CC(=O)C2=C(C=C(C=C2O1)O)CO)O
Canonical Smiles
CC(CC1=CC(=O)C2=C(C=C(C=C2O1)O)CO)O
Molecular Weight
250.080
Molecular Formula
C13H14O5
Molecular Formula
C13H14O5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.762
Quantitative Estimate Of Drug Likeness（Qed）
0.753