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
- 9674
- Core Entity Id
- 13920
- Source Entity Count
- 1
- Preferred Name
- Adenostemmoic acid b
- Name En
- Pubchem Id
- 14610562
- Smiles Canonical
- CC1(CCCC2(C1CCC34C2(C(CC(C3)C(=C)C4=O)O)O)C)C(=O)O
- Molecular Formula
- C20H28O5
- Molecular Weight
- 348.4390
- Inchikey
- UVEPVLCUQGRNSH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H28O5/c1-11-12-9-14(21)20(25)18(3)7-4-6-17(2,16(23)24)13(18)5-8-19(20,10-12)15(11)22/h12-14,21,25H,1,4-10H2,2-3H3,(H,23,24)
- Isomeric Smiles
- CC1(CCCC2(C1CCC34C2(C(CC(C3)C(=C)C4=O)O)O)C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.3048
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Adenostemmoic Acid B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Adenostemmoic Acid B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Adenostemmoic acid b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Adenostemmoic acid b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
adenostemmoic acid b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
130217-16-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
130217-16-2
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
130217-16-2
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014704
Tcmid
24835
Sym Map
SMIT22203
Tcm Id
7153
Pub Chem
1461056221672519
Tcmbank
TCMBANKIN024609
Itcmdb Generated
ITX-INGREDIENT-0A33701DB6DF
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H28O5/c1-11-12-9-14(21)20(25)18(3)7-4-6-17(2,16(23)24)13(18)5-8-19(20,10-12)15(11)22/h12-14,21,25H,1,4-10H2,2-3H3,(H,23,24)
Mol Wt
348.439
Smiles
CC1(CCCC2(C1CCC34C2(C(CC(C3)C(=C)C4=O)O)O)C)C(=O)O
Mol Log P
2.304799999999999
Version
v2
In Ch Ikey
UVEPVLCUQGRNSH-UHFFFAOYSA-N
Suppress
0
Num Hdonors
3
Drug Likeness
0.632
Num Hacceptors
4
Isomeric Smiles
CC1(CCCC2(C1CCC34C2(C(CC(C3)C(=C)C4=O)O)O)C)C(=O)O
Canonical Smiles
CC1(CCCC2(C1CCC34C2(C(CC(C3)C(=C)C4=O)O)O)C)C(=O)O
Herb Alias Names
130217-16-2
Molecular Weight
348.4 g/mol
Molecular Formula
C20H28O5
Molecular Formula
C20H28O5
Num Rotatable Bonds
1