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
- 25198
- Core Entity Id
- 31201
- Source Entity Count
- 1
- Preferred Name
- Lycogarubi b
- Name En
- Pubchem Id
- 11441783
- Smiles Canonical
- COC(=O)C1=C(C(=C(N1)C(=O)OC)C2=CNC3=CC=CC=C32)C4=CNC5=C4C=C(C=C5)O
- Molecular Formula
- C24H19N3O5
- Molecular Weight
- 429.4320
- Inchikey
- SZBJDRXMLSSPCV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C24H19N3O5/c1-31-23(29)21-19(15-10-25-17-6-4-3-5-13(15)17)20(22(27-21)24(30)32-2)16-11-26-18-8-7-12(28)9-14(16)18/h3-11,25-28H,1-2H3
- Isomeric Smiles
- COC(=O)C1=C(C(=C(N1)C(=O)OC)C2=CNC3=CC=CC=C32)C4=CNC5=C4C=C(C=C5)O
- Cas Id
- Ob Score
- Mol Logp
- 4.5901
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lycogarubi b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lycogarubi b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lycogarubi b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
154071-67-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
154071-67-7
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50378455
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50378455
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL439675
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL439675
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dimethyl 3-(5-hydroxy-1H-indol-3-yl)-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dimethyl 3-(5-hydroxy-1H-indol-3-yl)-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
LYCOGARUBIN B
Role
alias
Source
HERB_v2
Preferred
No
Name
LYCOGARUBIN B
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
154071-67-7BDBM50378455CHEMBL439675Dimethyl 3-(5-hydroxy-1H-indol-3-yl)-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylateLYCOGARUBIN B
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033947
Npass
NPC15801
Tcmid
13191
Pub Chem
11441783
Tcmbank
TCMBANKIN042003
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H19N3O5/c1-31-23(29)21-19(15-10-25-17-6-4-3-5-13(15)17)20(22(27-21)24(30)32-2)16-11-26-18-8-7-12(28)9-14(16)18/h3-11,25-28H,1-2H3
Mol Wt
429.4320000000001
Smiles
COC(=O)C1=C(C(=C(N1)C(=O)OC)C2=CNC3=CC=CC=C32)C4=CNC5=C4C=C(C=C5)O
Mol Log P
4.590100000000003
In Ch Ikey
SZBJDRXMLSSPCV-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/13198.mol2
Reference
4465
Num Hdonors
4
Drug Likeness
0.312
Num Hacceptors
5
Isomeric Smiles
COC(=O)C1=C(C(=C(N1)C(=O)OC)C2=CNC3=CC=CC=C32)C4=CNC5=C4C=C(C=C5)O
Canonical Smiles
COC(=O)C1=C(C(=C(N1)C(=O)OC)C2=CNC3=CC=CC=C32)C4=CNC5=C4C=C(C=C5)O
Herb Alias Names
LYCOGARUBIN BCHEMBL439675BDBM50378455Dimethyl 3-(5-hydroxy-1H-indol-3-yl)-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate154071-67-7
Molecular Formula
C24H19N3O5
Molecular Formula
C24H19N3O5
Num Rotatable Bonds
4