Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24589
- Core Entity Id
- 30522
- Source Entity Count
- 1
- Preferred Name
- Lignin
- Name En
- Pubchem Id
- 175586
- Smiles Canonical
- CC(C(C1=CC(=C2C(=C1)C(C(O2)C3=CC(=C(C=C3)OC(CO)C(C4=CC(=C(C=C4)O)OC)OC5=C(C=C(C=C5OC)C(C(CO)OC6=C(C=C(C=C6)C7C8COCC8C(O7)C9=CC(=C(C(=C9)OC)O)OC)OC)OC1=C(C=C(C=C1)C(C(CO)OC1=C(C=C(C=C1)C=CCO)OC)O)OC)O)OC)CO)OC)O)O
- Molecular Formula
- C18H13N3Na2O8S2
- Molecular Weight
- 509.4290
- Inchikey
- RLLNZXVKBYGKIP-UHFFFAOYSA-L
- Inchi
- InChI=1S/C18H15N3O8S2.2Na/c1-10(22)19-13-7-8-14(30(24,25)26)12-9-15(31(27,28)29)17(18(23)16(12)13)21-20-11-5-3-2-4-6-11;;/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2
- Isomeric Smiles
- CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=C2O)N=NC3=CC=CC=C3)S(=O)(=O)[O-].[Na+].[Na+]
- Cas Id
- Ob Score
- Mol Logp
- -3.2646
- Num H Donors
- 2
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lignin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Lignin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lignin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lignin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lignin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
lignin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-acetamido-5-hydroxy-6-phenyldiazenylnaphthalene-1,7-disulfonate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-acetamido-5-hydroxy-6-phenyldiazenylnaphthalene-1,7-disulfonate
Role
alias
Source
HERB_v2
Preferred
No
Name
94113-57-2
Role
alias
Source
HERB_v2
Preferred
No
Name
94113-57-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6457
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6457
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID8093811
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID8093811
Role
alias
Source
HERB_v2
Preferred
No
Name
Disodium 4-(acetylamino)-5-hydroxy-6-(phenylazo)naphthalene-1,7-disulphonate
Role
alias
Source
HERB_v2
Preferred
No
Name
Disodium 4-(acetylamino)-5-hydroxy-6-(phenylazo)naphthalene-1,7-disulphonate
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 232-682-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 232-682-2
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 302-591-3
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 302-591-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lignins
Role
alias
Source
HERB_v2
Preferred
No
Name
Lignins
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00063733
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00063733
Role
alias
Source
HERB_v2
Preferred
No
Name
disodium
Role
alias
Source
HERB_v2
Preferred
No
Name
disodium
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-acetamido-5-hydroxy-6-phenyldiazenylnaphthalene-1,7-disulfonate94113-57-2CHEBI:6457DTXSID8093811Disodium 4-(acetylamino)-5-hydroxy-6-(phenylazo)naphthalene-1,7-disulphonateEINECS 232-682-2EINECS 302-591-3LigninsNS00063733disodium
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033169
Tcmid
23237
Sym Map
SMIT01686
Tcm Id
2982
Pub Chem
175586
Tcmbank
TCMBANKIN017167
Etcm Ingredient
lignin
Itcmdb Generated
ITX-INGREDIENT-E421B9E70905
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H15N3O8S2.2Na/c1-10(22)19-13-7-8-14(30(24,25)26)12-9-15(31(27,28)29)17(18(23)16(12)13)21-20-11-5-3-2-4-6-11;;/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2
Mol Wt
509.4290000000001
Smiles
CC(C(C1=CC(=C2C(=C1)C(C(O2)C3=CC(=C(C=C3)OC(CO)C(C4=CC(=C(C=C4)O)OC)OC5=C(C=C(C=C5OC)C(C(CO)OC6=C(C=C(C=C6)C7C8COCC8C(O7)C9=CC(=C(C(=C9)OC)O)OC)OC)OC1=C(C=C(C=C1)C(C(CO)OC1=C(C=C(C=C1)C=CCO)OC)O)OC)O)OC)CO)OC)O)O
Mol Log P
-3.264599999999998
Version
v1,v2
In Ch Ikey
RLLNZXVKBYGKIP-UHFFFAOYSA-L
Suppress
0
Num Hdonors
2
Drug Likeness
0.204
Num Hacceptors
10
Isomeric Smiles
CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=C2O)N=NC3=CC=CC=C3)S(=O)(=O)[O-].[Na+].[Na+]
Canonical Smiles
CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=C2O)N=NC3=CC=CC=C3)S(=O)(=O)[O-].[Na+].[Na+]
Herb Alias Names
94113-57-2Disodium 4-(acetylamino)-5-hydroxy-6-(phenylazo)naphthalene-1,7-disulphonateLigninsEINECS 302-591-3CHEBI:6457DTXSID8093811EINECS 232-682-2NS00063733disodium4-acetamido-5-hydroxy-6-phenyldiazenylnaphthalene-1,7-disulfonate
Molecular Weight
284.140
Molecular Formula
C15H24O3S
Molecular Formula
C18H13N3Na2O8S2
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.260
Quantitative Estimate Of Drug Likeness（Qed）
0.743