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
- 9676
- Core Entity Id
- 13922
- Source Entity Count
- 1
- Preferred Name
- Adenostemmoic acid d
- Name En
- Pubchem Id
- 14610573
- Smiles Canonical
- CC12CCCC(C1CCC34C2C(CC(C3)C(C4=O)(CO)O)O)(C)C(=O)O
- Molecular Formula
- C20H30O6
- Molecular Weight
- 366.4540
- Inchikey
- QDNKMJSMTIFSMN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H30O6/c1-17-5-3-6-18(2,16(24)25)13(17)4-7-19-9-11(8-12(22)14(17)19)20(26,10-21)15(19)23/h11-14,21-22,26H,3-10H2,1-2H3,(H,24,25)
- Isomeric Smiles
- CC12CCCC(C1CCC34C2C(CC(C3)C(C4=O)(CO)O)O)(C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.3571
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5870
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Adenostemmoic Acid D
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Adenostemmoic Acid D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Adenostemmoic acid d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Adenostemmoic acid d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
adenostemmoic acid d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
130217-20-8
Role
alias
Source
HERB_v2
Preferred
No
Name
130217-20-8
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
130217-20-8
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014706
Tcmid
24811
Sym Map
SMIT22205
Tcm Id
7151
Pub Chem
1461057323260141
Tcmbank
TCMBANKIN000756
Itcmdb Generated
ITX-INGREDIENT-2BE2492C0827
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H30O6/c1-17-5-3-6-18(2,16(24)25)13(17)4-7-19-9-11(8-12(22)14(17)19)20(26,10-21)15(19)23/h11-14,21-22,26H,3-10H2,1-2H3,(H,24,25)
Mol Wt
366.4540000000001
Smiles
CC12CCCC(C1CCC34C2C(CC(C3)C(C4=O)(CO)O)O)(C)C(=O)O
Mol Log P
1.3571
Version
v2
In Ch Ikey
QDNKMJSMTIFSMN-UHFFFAOYSA-N
Suppress
0
Num Hdonors
4
Drug Likeness
0.587
Num Hacceptors
5
Isomeric Smiles
CC12CCCC(C1CCC34C2C(CC(C3)C(C4=O)(CO)O)O)(C)C(=O)O
Canonical Smiles
CC12CCCC(C1CCC34C2C(CC(C3)C(C4=O)(CO)O)O)(C)C(=O)O
Herb Alias Names
130217-20-8
Molecular Weight
366.4 g/mol
Molecular Formula
C20H30O6
Molecular Formula
C20H30O6
Num Rotatable Bonds
2