Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30660
- Core Entity Id
- 37260
- Source Entity Count
- 1
- Preferred Name
- Procyanidin c
- Name En
- Pubchem Id
- 94467
- Smiles Canonical
- [H+].C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)[O-])N=NC3=C(C(=CC4=CC=CC=C43)C(=O)[O-])[O-].[Mn+2]
- Molecular Formula
- C21H12MnN2O6S
- Molecular Weight
- 475.3400
- Inchikey
- OERKJBNVFFNQPK-UHFFFAOYSA-L
- Inchi
- InChI=1S/C21H14N2O6S.Mn/c24-19-16(21(25)26)11-13-6-2-3-7-14(13)18(19)23-22-17-10-9-12-5-1-4-8-15(12)20(17)30(27,28)29;/h1-11,24H,(H,25,26)(H,27,28,29);/q;+2/p-2
- Isomeric Smiles
- [H+].C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)[O-])N=NC3=C(C(=CC4=CC=CC=C43)C(=O)[O-])[O-].[Mn+2]
- Cas Id
- Ob Score
- Mol Logp
- 2.8596
- Num H Donors
- 0
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Procyanidin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Procyanidin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Procyanidin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
procyanidin c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
35355-77-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
35355-77-2
Role
alias
Source
HERB_v2
Preferred
No
Name
C.I. 15880:2
Role
alias
Source
itcmdb_public
Preferred
No
Name
C.I. 15880:2
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801014909
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801014909
Role
alias
Source
itcmdb_public
Preferred
No
Name
EC 252-525-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
EC 252-525-1
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 252-525-1
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 252-525-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 308-914-4
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 308-914-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Manganate(1-), (3-(hydroxy-kappaO)-4-((1-(sulfo-kappaO)-2-naphthalenyl)azo)-2-naphthalenecarboxylato(3-))-, hydrogen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Manganate(1-), (3-(hydroxy-kappaO)-4-((1-(sulfo-kappaO)-2-naphthalenyl)azo)-2-naphthalenecarboxylato(3-))-, hydrogen
Role
alias
Source
HERB_v2
Preferred
No
Name
Manganate(1-), (3-(hydroxy-kappaO)-4-(2-(1-(sulfo-kappaO)-2-naphthalenyl)diazenyl)-2-naphthalenecarboxylato(3-))-, hydrogen (1:1)
Role
alias
Source
HERB_v2
Preferred
No
Name
Manganate(1-), (3-(hydroxy-kappaO)-4-(2-(1-(sulfo-kappaO)-2-naphthalenyl)diazenyl)-2-naphthalenecarboxylato(3-))-, hydrogen (1:1)
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
35355-77-2C.I. 15880:2DTXSID801014909EC 252-525-1EINECS 252-525-1EINECS 308-914-4Manganate(1-), (3-(hydroxy-kappaO)-4-((1-(sulfo-kappaO)-2-naphthalenyl)azo)-2-naphthalenecarboxylato(3-))-, hydrogenManganate(1-), (3-(hydroxy-kappaO)-4-(2-(1-(sulfo-kappaO)-2-naphthalenyl)diazenyl)-2-naphthalenecarboxylato(3-))-, hydrogen (1:1)
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040782
Tcmid
17878
Pub Chem
94467
Tcmbank
TCMBANKIN038704
Etcm Ingredient
Procyanidin C
Itcmdb Generated
ITX-INGREDIENT-453D123D9565
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H14N2O6S.Mn/c24-19-16(21(25)26)11-13-6-2-3-7-14(13)18(19)23-22-17-10-9-12-5-1-4-8-15(12)20(17)30(27,28)29;/h1-11,24H,(H,25,26)(H,27,28,29);/q;+2/p-2
Mol Wt
475.3400000000001
Smiles
[H+].C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)[O-])N=NC3=C(C(=CC4=CC=CC=C43)C(=O)[O-])[O-].[Mn+2]
Mol Log P
2.859600000000002
In Ch Ikey
OERKJBNVFFNQPK-UHFFFAOYSA-L
Mol2 Path
/TCM_database/2007_3d_all/17892.mol2
Reference
612, 660
Num Hdonors
0
Drug Likeness
0.252
Num Hacceptors
8
Isomeric Smiles
[H+].C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)[O-])N=NC3=C(C(=CC4=CC=CC=C43)C(=O)[O-])[O-].[Mn+2]
Canonical Smiles
[H+].C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)[O-])N=NC3=C(C(=CC4=CC=CC=C43)C(=O)[O-])[O-].[Mn+2]
Herb Alias Names
35355-77-2EINECS 308-914-4EINECS 252-525-1C.I. 15880:2EC 252-525-1DTXSID801014909Manganate(1-), (3-(hydroxy-kappaO)-4-((1-(sulfo-kappaO)-2-naphthalenyl)azo)-2-naphthalenecarboxylato(3-))-, hydrogenManganate(1-), (3-(hydroxy-kappaO)-4-(2-(1-(sulfo-kappaO)-2-naphthalenyl)diazenyl)-2-naphthalenecarboxylato(3-))-, hydrogen (1:1)
Molecular Weight
578.140
Molecular Formula
C30H26O12
Molecular Formula
C21H12MnN2O6S
Molecular Formula
C21H12MnN2O6S
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.885
Quantitative Estimate Of Drug Likeness（Qed）
0.159