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
- 9677
- Core Entity Id
- 13924
- Source Entity Count
- 1
- Preferred Name
- Adenostemmoic acid e
- Name En
- Pubchem Id
- 14610580
- Smiles Canonical
- CC1(CCCC2(C1CCC34C2(C(CC(C3)C(C4=O)(CO)O)O)O)C)C(=O)O
- Molecular Formula
- C20H30O7
- Molecular Weight
- 382.4530
- Inchikey
- DPPVSQWFKIAOLU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H30O7/c1-16(15(24)25)5-3-6-17(2)12(16)4-7-18-9-11(8-13(22)20(17,18)27)19(26,10-21)14(18)23/h11-13,21-22,26-27H,3-10H2,1-2H3,(H,24,25)
- Isomeric Smiles
- CC1(CCCC2(C1CCC34C2(C(CC(C3)C(C4=O)(CO)O)O)O)C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.4720
- Num H Donors
- 5
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Adenostemmoic Acid E
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Adenostemmoic Acid E
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Adenostemmoic acid e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Adenostemmoic acid e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
adenostemmoic acid e
Role
preferred
Source
TCMBank
Preferred
Yes
Name
130217-22-0
Role
alias
Source
HERB_v2
Preferred
No
Name
130217-22-0
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
130217-22-0
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014707
Tcmid
24810
Sym Map
SMIT22206
Tcm Id
7150
Pub Chem
1461058023260144
Tcmbank
TCMBANKIN032057
Itcmdb Generated
ITX-INGREDIENT-E494CBE5B233
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H30O7/c1-16(15(24)25)5-3-6-17(2)12(16)4-7-18-9-11(8-13(22)20(17,18)27)19(26,10-21)14(18)23/h11-13,21-22,26-27H,3-10H2,1-2H3,(H,24,25)
Mol Wt
382.453
Smiles
CC1(CCCC2(C1CCC34C2(C(CC(C3)C(C4=O)(CO)O)O)O)C)C(=O)O
Mol Log P
0.4719999999999999
Version
v2
In Ch Ikey
DPPVSQWFKIAOLU-UHFFFAOYSA-N
Suppress
0
Num Hdonors
5
Drug Likeness
0.468
Num Hacceptors
6
Isomeric Smiles
CC1(CCCC2(C1CCC34C2(C(CC(C3)C(C4=O)(CO)O)O)O)C)C(=O)O
Canonical Smiles
CC1(CCCC2(C1CCC34C2(C(CC(C3)C(C4=O)(CO)O)O)O)C)C(=O)O
Herb Alias Names
130217-22-0
Molecular Weight
382.4 g/mol
Molecular Formula
C20H30O7
Molecular Formula
C20H30O7
Num Rotatable Bonds
2