Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28550
- Core Entity Id
- 34918
- Source Entity Count
- 1
- Preferred Name
- Onitinoside
- Name En
- Pubchem Id
- 124740
- Smiles Canonical
- CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)OC3C(C(C(C(O3)CO)O)O)O)C)CCO
- Molecular Formula
- C21H30O8
- Molecular Weight
- 410.4630
- Inchikey
- CLZGEWQFWIBQEP-RGCXKDKSSA-N
- Inchi
- InChI=1S/C21H30O8/c1-9-11(5-6-22)10(2)18(12-7-21(3,4)19(27)14(9)12)29-20-17(26)16(25)15(24)13(8-23)28-20/h13,15-17,20,22-26H,5-8H2,1-4H3/t13-,15-,16+,17-,20+/m1/s1
- Isomeric Smiles
- CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)CCO
- Cas Id
- Ob Score
- Mol Logp
- -0.2181
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Onitinoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Onitinoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
onitinoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1H-Inden-1-one, 4-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Inden-1-one, 4-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(2-Hydroxyethyl)-2,2,5,7-tetramethyl-1-oxo-2,3-dihydro-1H-inden-4-yl hexopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(2-Hydroxyethyl)-2,2,5,7-tetramethyl-1-oxo-2,3-dihydro-1H-inden-4-yl hexopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-inden-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-inden-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
78415-48-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
78415-48-2
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90999752
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90999752
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1H-Inden-1-one, 4-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-6-(2-Hydroxyethyl)-2,2,5,7-tetramethyl-1-oxo-2,3-dihydro-1H-inden-4-yl hexopyranoside6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-inden-1-one78415-48-2DTXSID90999752
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038152
Npass
NPC148262
Tcmid
16091
Pub Chem
124740
Tcmbank
TCMBANKIN047157
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H30O8/c1-9-11(5-6-22)10(2)18(12-7-21(3,4)19(27)14(9)12)29-20-17(26)16(25)15(24)13(8-23)28-20/h13,15-17,20,22-26H,5-8H2,1-4H3/t13-,15-,16+,17-,20+/m1/s1
Mol Wt
410.4630000000002
Smiles
CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)OC3C(C(C(C(O3)CO)O)O)O)C)CCO
Mol Log P
-0.2180600000000003
In Ch Ikey
CLZGEWQFWIBQEP-RGCXKDKSSA-N
Mol2 Path
/TCM_database/2007_3d_all/16101.mol2
Reference
2937, 2930
Num Hdonors
5
Drug Likeness
0.45
Num Hacceptors
8
Isomeric Smiles
CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)CCO
Canonical Smiles
CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)OC3C(C(C(C(O3)CO)O)O)O)C)CCO
Herb Alias Names
78415-48-21H-Inden-1-one, 4-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-inden-1-oneDTXSID909997526-(2-Hydroxyethyl)-2,2,5,7-tetramethyl-1-oxo-2,3-dihydro-1H-inden-4-yl hexopyranoside
Molecular Weight
410.5 g/mol
Molecular Formula
C21H30O8
Molecular Formula
C21H30O8
Num Rotatable Bonds
5