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
- 7818
- Core Entity Id
- 11865
- Source Entity Count
- 1
- Preferred Name
- 6-o-acetylscandoside
- Name En
- Pubchem Id
- 138108972
- Smiles Canonical
- CC(=O)OC1C=C(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO
- Molecular Formula
- C18H24O12
- Molecular Weight
- 432.3780
- Inchikey
- DKSJVXMWGQVIEW-FUIAOSIISA-N
- Inchi
- InChI=1S/C18H24O12/c1-6(21)28-9-2-7(3-19)11-12(9)8(16(25)26)5-27-17(11)30-18-15(24)14(23)13(22)10(4-20)29-18/h2,5,9-15,17-20,22-24H,3-4H2,1H3,(H,25,26)/t9-,10-,11-,12+,13-,14+,15-,17+,18+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO
- Cas Id
- Ob Score
- Mol Logp
- -2.7759
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1870
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-o-acetylscandoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-o-acetylscandoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-o-acetylscandoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1S,4aS,5R,7aS)-5-acetyloxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4aS,5R,7aS)-5-acetyloxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040736204
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040736204
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-o-epiacetylscandoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
马来半岛燃木树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA LAI BAN DAO RAN MU SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Malaya Dieingtree*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,4aS,5R,7aS)-5-acetyloxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acidAKOS0407362046-o-epiacetylscandoside马来半岛燃木树MA LAI BAN DAO RAN MU SHUMalaya Dieingtree*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012611HBIN012674
Npass
NPC104140
Tcmid
5076868
Pub Chem
138108972632496811026417
Tcmbank
TCMBANKIN039270TCMBANKIN023252TCMBANKIN058994
Itcmdb Generated
ITX-INGREDIENT-DC8211A0429A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H24O12/c1-6(21)28-9-2-7(3-19)11-12(9)8(16(25)26)5-27-17(11)30-18-15(24)14(23)13(22)10(4-20)29-18/h2,5,9-15,17-20,22-24H,3-4H2,1H3,(H,25,26)/t9-,10-,11-,12+,13-,14+,15-,17+,18+/m1/s1
Mol Wt
432.3780000000002
Smiles
CC(=O)OC1C=C(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO
Mol Log P
-2.775899999999996
In Ch Ikey
DKSJVXMWGQVIEW-FUIAOSIISA-N
Tcm Name
马来半岛燃木树
Tcm Name2
MA LAI BAN DAO RAN MU SHU
Mol2 Path
/TCM_database/2007_3d_all/00507.mol2
Reference
2002
Num Hdonors
6
Tcm Name En
Malaya Dieingtree*
Drug Likeness
0.187
Num Hacceptors
11
Isomeric Smiles
CC(=O)O[C@@H]1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO
Canonical Smiles
CC(=O)OC1C=C(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO
Herb Alias Names
(1S,4aS,5R,7aS)-5-acetyloxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acidAKOS040736204
Molecular Weight
432.4 g/mol
Molecular Formula
C18H24O12
Molecular Formula
C18H24O12
Num Rotatable Bonds
6