Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 6Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25199
- Core Entity Id
- 31202
- Source Entity Count
- 1
- Preferred Name
- Lycogarubin c
- Name En
- Pubchem Id
- 11037060
- Smiles Canonical
- COC(=O)C1=C(C(=C(N1)C(=O)OC)C2=CNC3=CC=CC=C32)C4=CNC5=CC=CC=C54
- Molecular Formula
- C24H19N3O4
- Molecular Weight
- 413.4330
- Inchikey
- DKTWEIRHZXHFQB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C24H19N3O4/c1-30-23(28)21-19(15-11-25-17-9-5-3-7-13(15)17)20(22(27-21)24(29)31-2)16-12-26-18-10-6-4-8-14(16)18/h3-12,25-27H,1-2H3
- Isomeric Smiles
- COC(=O)C1=C(C(=C(N1)C(=O)OC)C2=CNC3=CC=CC=C32)C4=CNC5=CC=CC=C54
- Cas Id
- Ob Score
- Mol Logp
- 4.8845
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lycogarubin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lycogarubin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lycogarubin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
粉瘤菌
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FEN LIU JUN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wolfs-milk Slime
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
150044-77-2
Role
alias
Source
HERB_v2
Preferred
No
Name
150044-77-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Pyrrole-2,5-dicarboxylic acid, 3,4-di-1H-indol-3-yl-, dimethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Pyrrole-2,5-dicarboxylic acid, 3,4-di-1H-indol-3-yl-, dimethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL371472
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL371472
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80452826
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80452826
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethyl 3,4-bis(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dimethyl 3,4-bis(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL12658123
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL12658123
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
粉瘤菌FEN LIU JUNWolfs-milk Slime150044-77-21H-Pyrrole-2,5-dicarboxylic acid, 3,4-di-1H-indol-3-yl-, dimethyl esterCHEMBL371472DTXSID80452826Dimethyl 3,4-bis(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylateSCHEMBL12658123
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033948
Npass
NPC36405
Tcmid
13192
Pub Chem
11037060
Tcmbank
TCMBANKIN042141
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H19N3O4/c1-30-23(28)21-19(15-11-25-17-9-5-3-7-13(15)17)20(22(27-21)24(29)31-2)16-12-26-18-10-6-4-8-14(16)18/h3-12,25-27H,1-2H3
Mol Wt
413.4330000000001
Mol Log P
4.884500000000003
In Ch Ikey
DKTWEIRHZXHFQB-UHFFFAOYSA-N
Tcm Name
粉瘤菌
Tcm Name2
FEN LIU JUN
Mol2 Path
/TCM_database/2007_3d_all/13199.mol2
Reference
4465
Num Hdonors
3
Tcm Name En
Wolfs-milk Slime
Drug Likeness
0.366
Num Hacceptors
4
Isomeric Smiles
COC(=O)C1=C(C(=C(N1)C(=O)OC)C2=CNC3=CC=CC=C32)C4=CNC5=CC=CC=C54
Canonical Smiles
COC(=O)C1=C(C(=C(N1)C(=O)OC)C2=CNC3=CC=CC=C32)C4=CNC5=CC=CC=C54
Herb Alias Names
150044-77-21H-Pyrrole-2,5-dicarboxylic acid, 3,4-di-1H-indol-3-yl-, dimethyl esterDimethyl 3,4-bis(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylateCHEMBL371472SCHEMBL12658123DTXSID80452826
Molecular Weight
413.4 g/mol
Molecular Formula
C24H19N3O4
Num Rotatable Bonds
4