IngredientID 43736
4H-1-benzopyran-4-one,7-[[2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy
C21H26O13
Relationship Network
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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 43736
- Core Entity Id
- 86747
- Source Entity Count
- 1
- Preferred Name
- 4H-1-benzopyran-4-one,7-[[2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy
- Name En
- Pubchem Id
- 101450424
- Smiles Canonical
- C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)ccoc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
- Molecular Formula
- C21H26O13
- Molecular Weight
- 486.0000
- Inchikey
- MNBSBRMQJLTPNQ-MBEZSMKLSA-N
- Inchi
- InChI=1S/C21H26O13/c1-7-14(25)16(27)18(29)20(31-7)34-19-17(28)15(26)12(6-22)33-21(19)32-8-4-10(24)13-9(23)2-3-30-11(13)5-8/h2-5,7,12,14-22,24-29H,6H2,1H3/t7-,12+,14-,15+,16+,17-,18+,19+,20-,21+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -2.0000
- Num H Donors
- 7
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 205.0000
- Molecular Volume
- 292.0000
- Alogp
- -2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4H-1-benzopyran-4-one,7-[[2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4H-1-benzopyran-4-one,7-[[2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN012619
Etcm Ingredient
4H-1-benzopyran-4-one,7-[[2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy
Itcmdb Generated
ITX-INGREDIENT-9366DC8B2421ITX-INGREDIENT-94015B034801
Attributes
Merged source attributes and domain-specific metadata.
Alog P
-2
Smiles
C1([H])=C([H])C(c2c(O1)c([H])c(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])c([H
])c2O[H])=O
37 Flag
37
C Count
21
N Count
0
O Count
13
P Count
0
S Count
0
Tcm Name
骨碎补
Tcm Name2
Drynaria fortumei
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/3.祛风湿强筋骨药(5-5)/骨碎补/Drynaria fortumei/structure/4H-1-benzopyran-4-one,7-[[2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy.mol2
Tcm Name En
GU SUI BU
Level1 Name
15.祛风湿药(23-26)
Level2 Name
3.祛风湿强筋骨药(5-5)
Num H Donors
7
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and bone(sinew) strengthening medicinal
Num H Acceptors
13
Molecular Weight
486.140
Molecular Volume
292
Molecular Weight
486
Molecular Formula
C21H26O13
Molecular Formula
C21H26O13
Num Rotatable Bonds
5
Molecular Polar Surface Area
205
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.234