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
- 9667
- Core Entity Id
- 13913
- Source Entity Count
- 1
- Preferred Name
- Adenostemmmoside a
- Name En
- Pubchem Id
- 5459199
- Smiles Canonical
- CC12CCCC(C1CCC34C2C5CC(C3)C(C4O)(O5)CO)(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
- Molecular Formula
- C26H40O10
- Molecular Weight
- 512.5960
- Inchikey
- WHWKRKUTKZNNOI-HSQBGRSESA-N
- Inchi
- InChI=1S/C26H40O10/c1-23-5-3-6-24(2,22(33)35-20-18(31)17(30)16(29)14(10-27)34-20)15(23)4-7-25-9-12-8-13(19(23)25)36-26(12,11-28)21(25)32/h12-21,27-32H,3-11H2,1-2H3/t12?,13?,14?,15-,16?,17?,18?,19-,20?,21-,23?,24+,25?,26?/m0/s1
- Isomeric Smiles
- C[C@]1(CCCC2([C@@H]1CCC34[C@H]2C5CC(C3)C([C@H]4O)(O5)CO)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.5470
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Adenostemmmoside A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Adenostemmmoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Adenostemmmoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
130217-27-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
130217-27-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Adenostemmoside G
Role
alias
Source
itcmdb_public
Preferred
No
Name
Adenostemmoside G
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40420061
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40420061
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCI60_014560
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI60_014560
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC643003
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC643003
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
130217-27-5Adenostemmoside GDTXSID40420061NCI60_014560NSC643003
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014696
Tcmid
2367123672
Sym Map
SMIT22195
Tcm Id
71557161
Pub Chem
5459199
Itcmdb Generated
ITX-INGREDIENT-0585F3D77763
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C26H40O10/c1-23-5-3-6-24(2,22(33)35-20-18(31)17(30)16(29)14(10-27)34-20)15(23)4-7-25-9-12-8-13(19(23)25)36-26(12,11-28)21(25)32/h12-21,27-32H,3-11H2,1-2H3/t12?,13?,14?,15-,16?,17?,18?,19-,20?,21-,23?,24+,25?,26?/m0/s1
Mol Wt
512.5960000000003
Mol Log P
-0.5469999999999988
Version
v2
In Ch Ikey
WHWKRKUTKZNNOI-HSQBGRSESA-N
Suppress
0
Num Hdonors
6
Drug Likeness
0.269
Num Hacceptors
10
Isomeric Smiles
C[C@]1(CCCC2([C@@H]1CCC34[C@H]2C5CC(C3)C([C@H]4O)(O5)CO)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
Canonical Smiles
CC12CCCC(C1CCC34C2C5CC(C3)C(C4O)(O5)CO)(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
Herb Alias Names
Adenostemmoside GNSC643003130217-27-5DTXSID40420061NSC-643003NCI60_014560
Molecular Formula
C26H40O10
Num Rotatable Bonds
4