Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30994
- Core Entity Id
- 37634
- Source Entity Count
- 1
- Preferred Name
- Pteroside q
- Name En
- Pubchem Id
- 101277404
- Smiles Canonical
- CC1C(C2=C(C1=O)C(=C(C(=C2)C)C(CO)O)C)OC3C(C(C(C(O3)CO)O)O)O
- Molecular Formula
- C20H28O9
- Molecular Weight
- 412.4350
- Inchikey
- DRTGKYOICYIBPX-JTFTUWRASA-N
- Inchi
- InChI=1S/C20H28O9/c1-7-4-10-14(8(2)13(7)11(23)5-21)15(24)9(3)19(10)29-20-18(27)17(26)16(25)12(6-22)28-20/h4,9,11-12,16-23,25-27H,5-6H2,1-3H3/t9?,11?,12-,16-,17+,18-,19?,20+/m1/s1
- Isomeric Smiles
- CC1C(C2=C(C1=O)C(=C(C(=C2)C)C(CO)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.9809
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pteroside Q
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pteroside q
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pteroside q
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
三叉凤尾蕨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN CHA FENG WEI JUE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wallichi’s Brake
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
54797-08-9
Role
alias
Source
HERB_v2
Preferred
No
Name
54797-08-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(1,2-Dihydroxyethyl)-3-(beta-d-glucopyranosyloxy)-2,3-dihydro-2,5,7-trimethyl-1h-inden-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(1,2-Dihydroxyethyl)-3-(beta-d-glucopyranosyloxy)-2,3-dihydro-2,5,7-trimethyl-1h-inden-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-296287
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-296287
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
三叉凤尾蕨SAN CHA FENG WEI JUEWallichi’s Brake54797-08-96-(1,2-Dihydroxyethyl)-3-(beta-d-glucopyranosyloxy)-2,3-dihydro-2,5,7-trimethyl-1h-inden-1-oneDB-296287
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041179
Tcmid
18111
Pub Chem
101277404
Tcmbank
TCMBANKIN045809
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O9/c1-7-4-10-14(8(2)13(7)11(23)5-21)15(24)9(3)19(10)29-20-18(27)17(26)16(25)12(6-22)28-20/h4,9,11-12,16-23,25-27H,5-6H2,1-3H3/t9?,11?,12-,16-,17+,18-,19?,20+/m1/s1
Mol Wt
412.4350000000001
Mol Log P
-0.9808600000000001
In Ch Ikey
DRTGKYOICYIBPX-JTFTUWRASA-N
Tcm Name
三叉凤尾蕨
Tcm Name2
SAN CHA FENG WEI JUE
Mol2 Path
/TCM_database/2007_3d_all/18125.mol2
Reference
1521, 3561
Num Hdonors
6
Tcm Name En
Wallichi’s Brake
Drug Likeness
0.358
Num Hacceptors
9
Isomeric Smiles
CC1C(C2=C(C1=O)C(=C(C(=C2)C)C(CO)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Canonical Smiles
CC1C(C2=C(C1=O)C(=C(C(=C2)C)C(CO)O)C)OC3C(C(C(C(O3)CO)O)O)O
Herb Alias Names
54797-08-9DB-2962876-(1,2-Dihydroxyethyl)-3-(beta-d-glucopyranosyloxy)-2,3-dihydro-2,5,7-trimethyl-1h-inden-1-one
Molecular Weight
412.4 g/mol
Molecular Formula
C20H28O9
Num Rotatable Bonds
5