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
- 29808
- Core Entity Id
- 36314
- Source Entity Count
- 1
- Preferred Name
- Phyllanthusiin e
- Name En
- Pubchem Id
- 15742123
- Smiles Canonical
- C1C2=C(C(=O)OC3=C2C(=CC(=C3O)O)C(=O)O1)CC(=O)O
- Molecular Formula
- C13H8O8
- Molecular Weight
- 292.1990
- Inchikey
- DBBOJUGDRHJPND-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H8O8/c14-7-1-5-9-6(3-20-12(5)18)4(2-8(15)16)13(19)21-11(9)10(7)17/h1,14,17H,2-3H2,(H,15,16)
- Isomeric Smiles
- C1C2=C(C(=O)OC3=C2C(=CC(=C3O)O)C(=O)O1)CC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.5017
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phyllanthusiin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phyllanthusiin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
phyllanthusiin e
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL4635028
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4635028
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL4635028
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039731
Npass
NPC7542
Tcmid
17207
Pub Chem
15742123
Tcmbank
TCMBANKIN037281
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H8O8/c14-7-1-5-9-6(3-20-12(5)18)4(2-8(15)16)13(19)21-11(9)10(7)17/h1,14,17H,2-3H2,(H,15,16)
Mol Wt
292.199
Smiles
C1C2=C(C(=O)OC3=C2C(=CC(=C3O)O)C(=O)O1)CC(=O)O
Mol Log P
0.5017000000000001
In Ch Ikey
DBBOJUGDRHJPND-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/17221.mol2
Reference
3975
Num Hdonors
3
Drug Likeness
0.414
Num Hacceptors
7
Isomeric Smiles
C1C2=C(C(=O)OC3=C2C(=CC(=C3O)O)C(=O)O1)CC(=O)O
Canonical Smiles
C1C2=C(C(=O)OC3=C2C(=CC(=C3O)O)C(=O)O1)CC(=O)O
Herb Alias Names
CHEMBL4635028
Molecular Weight
292.2 g/mol
Molecular Formula
C13H8O8
Molecular Formula
C13H8O8
Num Rotatable Bonds
2