Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30993
- Core Entity Id
- 37633
- Source Entity Count
- 1
- Preferred Name
- Pteroside p
- Name En
- Pubchem Id
- 148715
- Smiles Canonical
- CC1CC2=CC(=C(C(=C2C1=O)C)CCOC3C(C(C(C(O3)CO)O)O)O)CO
- Molecular Formula
- C20H28O8
- Molecular Weight
- 396.4360
- Inchikey
- MTMPFCKKJBWSKK-CLRHFXFDSA-N
- Inchi
- InChI=1S/C20H28O8/c1-9-5-11-6-12(7-21)13(10(2)15(11)16(9)23)3-4-27-20-19(26)18(25)17(24)14(8-22)28-20/h6,9,14,17-22,24-26H,3-5,7-8H2,1-2H3/t9-,14+,17+,18-,19+,20+/m0/s1
- Isomeric Smiles
- C[C@H]1CC2=CC(=C(C(=C2C1=O)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO
- Cas Id
- Ob Score
- Mol Logp
- -0.7788
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pteroside P
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Pteroside P
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pteroside P
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pteroside P
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pteroside p
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pteroside p
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
欧洲蕨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
OU ZHOU JUE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bracken
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-5-(hydroxymethyl)-2,7-dimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-5-(hydroxymethyl)-2,7-dimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-6-(2-(beta-D-Glucopyranosyloxy)ethyl)-2,3-dihydro-5-(hydroxymethyl)-2,7-dimethyl-1H-inden-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-6-(2-(beta-D-Glucopyranosyloxy)ethyl)-2,3-dihydro-5-(hydroxymethyl)-2,7-dimethyl-1H-inden-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Inden-1-one, 6-(2-(beta-D-glucopyranosyloxy)ethyl)-2,3-dihydro-5-(hydroxymethyl)-2,7-dimethyl-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Inden-1-one, 6-(2-(beta-D-glucopyranosyloxy)ethyl)-2,3-dihydro-5-(hydroxymethyl)-2,7-dimethyl-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[6-(Hydroxymethyl)-2,4-dimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl]ethyl hexopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[6-(Hydroxymethyl)-2,4-dimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl]ethyl hexopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
54854-88-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
54854-88-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175971
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175971
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60970194
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60970194
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
欧洲蕨OU ZHOU JUEBracken(2S)-5-(hydroxymethyl)-2,7-dimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one(S)-6-(2-(beta-D-Glucopyranosyloxy)ethyl)-2,3-dihydro-5-(hydroxymethyl)-2,7-dimethyl-1H-inden-1-one1H-Inden-1-one, 6-(2-(beta-D-glucopyranosyloxy)ethyl)-2,3-dihydro-5-(hydroxymethyl)-2,7-dimethyl-, (S)-2-[6-(Hydroxymethyl)-2,4-dimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl]ethyl hexopyranoside54854-88-5CHEBI:175971DTXSID60970194
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041178
Npass
NPC113391
Tcmid
18110
Sym Map
SMIT26334
Pub Chem
14871553462478
Tcmbank
TCMBANKIN049079
Etcm Ingredient
Pteroside P
Itcmdb Generated
ITX-INGREDIENT-47496243A9B5ITX-INGREDIENT-D2C9ED6D459F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H28O8/c1-9-5-11-6-12(7-21)13(10(2)15(11)16(9)23)3-4-27-20-19(26)18(25)17(24)14(8-22)28-20/h6,9,14,17-22,24-26H,3-5,7-8H2,1-2H3/t9-,14+,17+,18-,19+,20+/m0/s1
Mol Wt
396.4360000000001
Mol Log P
-0.7787799999999998
Version
v2
In Ch Ikey
MTMPFCKKJBWSKK-CLRHFXFDSA-N
Suppress
0
Tcm Name
欧洲蕨
Tcm Name2
OU ZHOU JUE
Mol2 Path
/TCM_database/2007_3d_all/18124.mol2
Reference
3559
Num Hdonors
5
Tcm Name En
Bracken
Drug Likeness
0.422
Num Hacceptors
8
Isomeric Smiles
C[C@H]1CC2=CC(=C(C(=C2C1=O)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO
Canonical Smiles
CC1CC2=CC(=C(C(=C2C1=O)C)CCOC3C(C(C(C(O3)CO)O)O)O)CO
Herb Alias Names
54854-88-5DTXSID60970194CHEBI:175971(2S)-5-(hydroxymethyl)-2,7-dimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one(S)-6-(2-(beta-D-Glucopyranosyloxy)ethyl)-2,3-dihydro-5-(hydroxymethyl)-2,7-dimethyl-1H-inden-1-one1H-Inden-1-one, 6-(2-(beta-D-glucopyranosyloxy)ethyl)-2,3-dihydro-5-(hydroxymethyl)-2,7-dimethyl-, (S)-2-[6-(Hydroxymethyl)-2,4-dimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl]ethyl hexopyranoside
Molecular Weight
396.180
Molecular Weight
396.4 g/mol
Molecular Formula
C20H28O8
Molecular Formula
C20H28O8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.024
Quantitative Estimate Of Drug Likeness（Qed）
0.402