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
- 22644
- Core Entity Id
- 28355
- Source Entity Count
- 1
- Preferred Name
- Isograndidentatin a
- Name En
- Pubchem Id
- 101464923
- Smiles Canonical
- C1CCC(C(C1)O)OC2C(C(C(C(O2)COC(=O)C=CC3=CC=C(C=C3)O)O)O)O
- Molecular Formula
- C21H28O9
- Molecular Weight
- 424.4460
- Inchikey
- QQKOAMNTTDEEBB-QMZLQNRASA-N
- Inchi
- InChI=1S/C21H28O9/c22-13-8-5-12(6-9-13)7-10-17(24)28-11-16-18(25)19(26)20(27)21(30-16)29-15-4-2-1-3-14(15)23/h5-10,14-16,18-23,25-27H,1-4,11H2/b10-7+/t14-,15+,16+,18+,19-,20+,21+/m0/s1
- Isomeric Smiles
- C1CC[C@H]([C@H](C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC=C(C=C3)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.0763
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isograndidentatin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isograndidentatin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isograndidentatin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEBI:137515
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:137515
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEBI:137515
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030783
Tcmid
37450
Pub Chem
101464923
Tcmbank
TCMBANKIN013216
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H28O9/c22-13-8-5-12(6-9-13)7-10-17(24)28-11-16-18(25)19(26)20(27)21(30-16)29-15-4-2-1-3-14(15)23/h5-10,14-16,18-23,25-27H,1-4,11H2/b10-7+/t14-,15+,16+,18+,19-,20+,21+/m0/s1
Mol Wt
424.4460000000001
Smiles
C1CCC(C(C1)O)OC2C(C(C(C(O2)COC(=O)C=CC3=CC=C(C=C3)O)O)O)O
Mol Log P
0.0762999999999997
In Ch Ikey
QQKOAMNTTDEEBB-QMZLQNRASA-N
Num Hdonors
5
Drug Likeness
0.316
Num Hacceptors
9
Isomeric Smiles
C1CC[C@H]([C@H](C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC=C(C=C3)O)O)O)O
Canonical Smiles
C1CCC(C(C1)O)OC2C(C(C(C(O2)COC(=O)C=CC3=CC=C(C=C3)O)O)O)O
Herb Alias Names
CHEBI:137515
Molecular Weight
424.4 g/mol
Molecular Formula
C21H28O9
Molecular Formula
C21H28O9
Num Rotatable Bonds
6