Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 3Herb: 12Ingredient: 1Reference: 6Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18018
- Core Entity Id
- 23203
- Source Entity Count
- 1
- Preferred Name
- Emodin-1
- Name En
- Pubchem Id
- 25201450
- Smiles Canonical
- CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)[O-])O)O
- Molecular Formula
- C15H9O5-
- Molecular Weight
- 269.2320
- Inchikey
- RHMXXJGYXNZAPX-UHFFFAOYSA-M
- Inchi
- InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3/p-1
- Isomeric Smiles
- CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3[O-])O
- Cas Id
- Ob Score
- Mol Logp
- 1.2552
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Emodin-1
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Emodin-1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Emodin-1
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Emodin-1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
emodin-1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,8-dihydroxy-6-methyl-9,10-dioxoanthracen-1-olate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8-dihydroxy-6-methyl-9,10-dioxoanthracen-1-olate
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5-dihydroxy-7-methyl-9,10-dioxo-9,10-dihydroanthracen-2-olate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5-dihydroxy-7-methyl-9,10-dioxo-9,10-dihydroanthracen-2-olate
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:77659
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:77659
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27147252
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27147252
Role
alias
Source
HERB_v2
Preferred
No
Name
emodin(1-)
Role
alias
Source
HERB_v2
Preferred
No
Name
emodin(1-)
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,8-dihydroxy-6-methyl-9,10-dioxoanthracen-1-olate4,5-dihydroxy-7-methyl-9,10-dioxo-9,10-dihydroanthracen-2-olateCHEBI:77659Q27147252emodin(1-)
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025042
Npass
NPC254848
Tcmid
24791
Sym Map
SMIT23749
Pub Chem
25201450
Tcmbank
TCMBANKIN035682
Itcmdb Generated
ITX-INGREDIENT-E333D7C7CC5C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3/p-1
Mol Wt
269.232
Smiles
CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)[O-])O)O
Mol Log P
1.25522
Version
v2
In Ch Ikey
RHMXXJGYXNZAPX-UHFFFAOYSA-M
Suppress
0
Num Hdonors
2
Drug Likeness
0.64
Num Hacceptors
5
Isomeric Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3[O-])O
Canonical Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3[O-])O
Herb Alias Names
emodin(1-)CHEBI:776593,8-dihydroxy-6-methyl-9,10-dioxoanthracen-1-olateQ271472524,5-dihydroxy-7-methyl-9,10-dioxo-9,10-dihydroanthracen-2-olate
Molecular Formula
C15H9O5-
Molecular Formula
C15H9O5-
Num Rotatable Bonds
0