Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18524
- Core Entity Id
- 23767
- Source Entity Count
- 1
- Preferred Name
- Erysothiopine
- Name En
- Pubchem Id
- 131750988
- Smiles Canonical
- COC1CC23C(=CCN2CCC4=CC(=C(C=C34)O)OS(=O)(=O)CC(=O)O)C=C1
- Molecular Formula
- C19H21NO7S
- Molecular Weight
- 407.4440
- Inchikey
- HNDYDGVKLJMGCM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H21NO7S/c1-26-14-3-2-13-5-7-20-6-4-12-8-17(27-28(24,25)11-18(22)23)16(21)9-15(12)19(13,20)10-14/h2-3,5,8-9,14,21H,4,6-7,10-11H2,1H3,(H,22,23)
- Isomeric Smiles
- COC1CC23C(=CCN2CCC4=CC(=C(C=C34)O)OS(=O)(=O)CC(=O)O)C=C1
- Cas Id
- Ob Score
- Mol Logp
- 1.1537
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Erysothiopine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Erysothiopine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Erysothiopine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
erysothiopine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[(12-hydroxy-2-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-11-yl)oxysulonyl]acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(12-hydroxy-2-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-11-yl)oxysulonyl]acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:168539
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:168539
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-[(12-hydroxy-2-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-11-yl)oxysulonyl]acetic acidCHEBI:168539
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025673
Tcmid
7325
Tcm Id
225634531
Pub Chem
131750988
Tcmbank
TCMBANKIN000450
Etcm Ingredient
Erysothiopine
Itcmdb Generated
ITX-INGREDIENT-CB472085BCD2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H21NO7S/c1-26-14-3-2-13-5-7-20-6-4-12-8-17(27-28(24,25)11-18(22)23)16(21)9-15(12)19(13,20)10-14/h2-3,5,8-9,14,21H,4,6-7,10-11H2,1H3,(H,22,23)
Mol Wt
407.4440000000001
Smiles
COC1CC23C(=CCN2CCC4=CC(=C(C=C34)O)OS(=O)(=O)CC(=O)O)C=C1
Mol Log P
1.1537
In Ch Ikey
HNDYDGVKLJMGCM-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.699
Num Hacceptors
7
Isomeric Smiles
COC1CC23C(=CCN2CCC4=CC(=C(C=C34)O)OS(=O)(=O)CC(=O)O)C=C1
Canonical Smiles
COC1CC23C(=CCN2CCC4=CC(=C(C=C34)O)OS(=O)(=O)CC(=O)O)C=C1
Herb Alias Names
CHEBI:1685392-[(12-hydroxy-2-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-11-yl)oxysulonyl]acetic acid
Molecular Weight
407.100
Molecular Weight
407.4 g/mol
Molecular Formula
C19H21NO7S
Molecular Formula
C19H21NO7S
Molecular Formula
C19H21NO7S
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.969
Quantitative Estimate Of Drug Likeness（Qed）
0.699