Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 7Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22120
- Core Entity Id
- 27771
- Source Entity Count
- 1
- Preferred Name
- Indoxyl
- Name En
- Pubchem Id
- 50591
- Smiles Canonical
- C1=CC=C2C(=C1)C(=CN2)O
- Molecular Formula
- C8H7NO
- Molecular Weight
- 133.1500
- Inchikey
- PCKPVGOLPKLUHR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H
- Isomeric Smiles
- C1=CC=C2C(=C1)C(=CN2)O
- Cas Id
- Ob Score
- 32.6550
- Mol Logp
- 1.8735
- Num H Donors
- 2
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Indoxyl
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Indoxyl
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Indoxyl
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Indoxyl
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
indoxyl
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,4R)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
Role
alias
Source
TCMBank
Preferred
No
Name
151864-03-8
Role
alias
Source
TCMBank
Preferred
No
Name
1H-INDOLOL
Role
alias
Source
TCMBank
Preferred
No
Name
1H-INDOLOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-INDOLOL
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Indol-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
1H-Indol-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Indol-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-HYDROXY-1H-INDOLE
Role
alias
Source
HERB_v2
Preferred
No
Name
3-HYDROXY-1H-INDOLE
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-HYDROXYINDOLE
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxyindole
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxyindole (>85%)
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxyindole (>85%)
Role
alias
Source
HERB_v2
Preferred
No
Name
480-93-3
Role
alias
Source
HERB_v2
Preferred
No
Name
480-93-3
Role
alias
Source
TCMBank
Preferred
No
Name
480-93-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
69594-78-1
Role
alias
Source
TCMBank
Preferred
No
Name
AC1MJ6M8
Role
alias
Source
TCMBank
Preferred
No
Name
C05658
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17840
Role
alias
Source
TCMBank
Preferred
No
Name
Indol-3-ol (7CI,8CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
Indol-3-ol (7CI,8CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indole, 3-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indole, 3-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Indoxyl
Role
alias
Source
TCMBank
Preferred
No
Name
Indoxyl (6CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indoxyl (6CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC00152333
Role
alias
Source
TCMBank
Preferred
No
Name
benzoyl benzenecarboperoxoate
Role
alias
Source
TCMBank
Preferred
No
Name
indole-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
indole-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,4R)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide151864-03-81H-INDOLOL1H-Indol-3-ol3-HYDROXY-1H-INDOLE3-HYDROXYINDOLE3-Hydroxyindole (>85%)480-93-369594-78-1AC1MJ6M8C05658CHEBI:17840Indol-3-ol (7CI,8CI)Indole, 3-hydroxy-Indoxyl (6CI)ZINC00152333benzoyl benzenecarboperoxoateindole-3-ol
Cross References
Trusted external identifiers retained for this final record.
Cas
69594-78-1
Herb
HBIN030128
Tcmid
24501
Tcmsp
MOL001827
Sym Map
SMIT02164SMIT04181
Tcm Id
3584
Pub Chem
50591
Tcmbank
TCMBANKIN029746
Etcm Ingredient
Indoxyl
Itcmdb Generated
ITX-INGREDIENT-EA1036FD61FB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H
Mol Wt
133.15
Smiles
C1=CC=C2C(=C1)C(=CN2)O
Mol Log P
1.873499999999999
Version
v1,v2
In Ch Ikey
PCKPVGOLPKLUHR-UHFFFAOYSA-N
Ob Score
32.65502345
Suppress
1
Num Hdonors
2
Drug Likeness
0.565
Num Hacceptors
1
Isomeric Smiles
C1=CC=C2C(=C1)C(=CN2)O
Molecule Weight
133.16
Canonical Smiles
C1=CC=C2C(=C1)C(=CN2)O
Herb Alias Names
1H-Indol-3-ol480-93-33-HYDROXYINDOLE3-HYDROXY-1H-INDOLE3-Hydroxyindole (>85%)1H-INDOLOL1H-Indol-3-olIndol-3-ol (7CI,8CI)Indoxyl (6CI)3-Hydroxyindoleindole-3-olIndole, 3-hydroxy-
Molecular Weight
133.050
Molecular Weight
133.15 g/mol
Molecular Formula
C8H7NO
Molecular Formula
C8H7NO
Molecular Formula
C8H7NO
Num Rotatable Bonds
0
Link Ingredient Id
2164.0
Fda Maximum Daily Dose (Fdamdd)
0.060
Quantitative Estimate Of Drug Likeness（Qed）
0.565