Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 4Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 44057
- Core Entity Id
- 87068
- Source Entity Count
- 1
- Preferred Name
- (2S)-5,7,3',5'-tetrahydroxy-flavonone 7-O-neohesperidoside
- Name En
- Pubchem Id
- 162906123
- Smiles Canonical
- C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5cc(O)cc(O)c5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
- Molecular Formula
- C27H30O15
- Molecular Weight
- 595.0000
- Inchikey
- AXBVARGUVBRFAG-KMFFXDMSSA-N
- Inchi
- InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-13-5-14(31)19-15(32)7-16(40-17(19)6-13)10-2-11(29)4-12(30)3-10/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -1.0000
- Num H Donors
- 9
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 245.0000
- Molecular Volume
- 355.0000
- Alogp
- -1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-5,7,3',5'-tetrahydroxy-flavonone 7-O-neohesperidoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S)-5,7,3',5'-tetrahydroxy-flavonone 7-O-neohesperidoside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN013678
Etcm Ingredient
(2S)-5,7,3',5'-tetrahydroxy-flavonone 7-O-neohesperidoside
Itcmdb Generated
ITX-INGREDIENT-4E46932FE065ITX-INGREDIENT-A2F2F66AA179
Attributes
Merged source attributes and domain-specific metadata.
Alog P
-1
Smiles
C1(c2c([H])c(O[H])c([H])c(O[H])c2[H])=C([H])C(c3c(O1)c([H])c(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@](
[H])(O[H])[C@@]5([H])O[H])c([H])c3O[H])=O
37 Flag
37
C Count
27
N Count
0
O Count
15
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/(2S)-5,7,3',5'-tetrahydroxy-flavonone 7-O-neohesperidoside.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
9
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and bone(sinew) strengthening medicinal
Num H Acceptors
15
Molecular Weight
594.160
Molecular Volume
355
Molecular Weight
595
Molecular Formula
C27H30O15
Molecular Formula
C27H30O15
Num Rotatable Bonds
6
Molecular Polar Surface Area
245
Fda Maximum Daily Dose (Fdamdd)
0.016
Quantitative Estimate Of Drug Likeness（Qed）
0.159