Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27668
- Core Entity Id
- 33937
- Source Entity Count
- 1
- Preferred Name
- Nishindaside
- Name En
- Pubchem Id
- 21724410
- Smiles Canonical
- COC1CC2C(C=C(C2C(O1)OC3C(C(C(C(O3)CO)O)O)O)COC(=O)C4=CC=C(C=C4)O)O
- Molecular Formula
- C23H30O12
- Molecular Weight
- 498.4810
- Inchikey
- RPIYNUXBYSWXNA-TXNASDCWSA-N
- Inchi
- InChI=1S/C23H30O12/c1-31-16-7-13-14(26)6-11(9-32-21(30)10-2-4-12(25)5-3-10)17(13)22(34-16)35-23-20(29)19(28)18(27)15(8-24)33-23/h2-6,13-20,22-29H,7-9H2,1H3/t13-,14+,15+,16+,17+,18+,19-,20+,22-,23-/m0/s1
- Isomeric Smiles
- CO[C@H]1C[C@H]2[C@@H](C=C([C@H]2[C@@H](O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)COC(=O)C4=CC=C(C=C4)O)O
- Cas Id
- 88204-92-6
- Ob Score
- 19.7356
- Mol Logp
- -1.3823
- Num H Donors
- 6
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1910
- Polar Surface Area
- 185.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nishindaside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Nishindaside_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Nishindaside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nishindaside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nishindaside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nishindaside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nishindaside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nishindaside_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nishindaside_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nishindaside_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
nishindaside_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
黄荆叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG JING YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Negundo Chastetree Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
SCHEMBL382085
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL382085
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Nishindaside_Qt黄荆叶HUANG JING YENegundo Chastetree LeafSCHEMBL382085
Cross References
Trusted external identifiers retained for this final record.
Cas
88204-92-6
Herb
HBIN037020HBIN037021
Tcmid
15619
Tcmsp
MOL011920MOL011921
Sym Map
SMIT12760SMIT12761
Tcm Id
2281
Pub Chem
21724410
Tcmbank
TCMBANKIN020953TCMBANKIN047425
Etcm Ingredient
Nishindaside
Itcmdb Generated
ITX-INGREDIENT-4E4ED1EBE69A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C23H30O12/c1-31-16-7-13-14(26)6-11(9-32-21(30)10-2-4-12(25)5-3-10)17(13)22(34-16)35-23-20(29)19(28)18(27)15(8-24)33-23/h2-6,13-20,22-29H,7-9H2,1H3/t13-,14+,15+,16+,17+,18+,19-,20+,22-,23-/m0/s1
Mol Wt
498.4810000000002
Cas Id
88204-92-6
Mol Log P
-1.3823
Version
v1,v2
In Ch Ikey
RPIYNUXBYSWXNA-TXNASDCWSA-N
Ob Score
19.7355848119.73558519.73623.10123.1014923.10149043
Suppress
0
Tcm Name
黄荆叶
Tcm Name2
HUANG JING YE
Mol2 Path
/TCM_database/2007_3d_all/15628.mol2
Reference
2681
Num Hdonors
6
Tcm Name En
Negundo Chastetree Leaf
Drug Likeness
0.191
Num Hacceptors
12
Isomeric Smiles
CO[C@H]1C[C@H]2[C@@H](C=C([C@H]2[C@@H](O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)COC(=O)C4=CC=C(C=C4)O)O
Molecule Weight
336.37498.53
Canonical Smiles
COC1CC2C(C=C(C2C(O1)OC3C(C(C(C(O3)CO)O)O)O)COC(=O)C4=CC=C(C=C4)O)O
Herb Alias Names
SCHEMBL382085
Molecular Weight
498.170
Molecular Weight
498.48
Molecular Formula
C23H30O12
Molecular Formula
C23H30O12
Molecular Formula
C23H30O12
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.013
Quantitative Estimate Of Drug Likeness（Qed）
0.191