Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36446
- Core Entity Id
- 43704
- Source Entity Count
- 1
- Preferred Name
- Vilangin
- Name En
- Pubchem Id
- 417182
- Smiles Canonical
- CCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)O)CC2=C(C(=O)C(=C(C2=O)O)CCCCCCCCCCC)O)O
- Molecular Formula
- C35H52O8
- Molecular Weight
- 600.7930
- Inchikey
- SSBANIVTGNXXSJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C35H52O8/c1-3-5-7-9-11-13-15-17-19-21-24-28(36)32(40)26(33(41)29(24)37)23-27-34(42)30(38)25(31(39)35(27)43)22-20-18-16-14-12-10-8-6-4-2/h36,38,41,43H,3-23H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)O)CC2=C(C(=O)C(=C(C2=O)O)CCCCCCCCCCC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 8.7703
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 22
- Drug Likeness
- 0.0710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vilangin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vilangin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
vilangin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[(2,5-dihydroxy-3,6-dioxo-4-undecylcyclohexa-1,4-dien-1-yl)methyl]-3,6-dihydroxy-5-undecylcyclohexa-2,5-diene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(2,5-dihydroxy-3,6-dioxo-4-undecylcyclohexa-1,4-dien-1-yl)methyl]-3,6-dihydroxy-5-undecylcyclohexa-2,5-diene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3-((3,6-Dihydroxy-2,5-dioxo-4-undecylcyclohexa-1(6),3-dienyl)methyl)-2,5-dihydroxy-6-undecylcyclohexa-2,5-diene-1,4-diones
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-((3,6-Dihydroxy-2,5-dioxo-4-undecylcyclohexa-1(6),3-dienyl)methyl)-2,5-dihydroxy-6-undecylcyclohexa-2,5-diene-1,4-diones
Role
alias
Source
HERB_v2
Preferred
No
Name
4370-68-7
Role
alias
Source
HERB_v2
Preferred
No
Name
4370-68-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
DN22FU5SDN
Role
alias
Source
HERB_v2
Preferred
No
Name
DN22FU5SDN
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-87413
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC87413
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-DN22FU5SDN
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-DN22FU5SDN
Role
alias
Source
HERB_v2
Preferred
No
Name
Vilangine
Role
alias
Source
HERB_v2
Preferred
No
Name
Vilangine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-[(2,5-dihydroxy-3,6-dioxo-4-undecylcyclohexa-1,4-dien-1-yl)methyl]-3,6-dihydroxy-5-undecylcyclohexa-2,5-diene-1,4-dione3-((3,6-Dihydroxy-2,5-dioxo-4-undecylcyclohexa-1(6),3-dienyl)methyl)-2,5-dihydroxy-6-undecylcyclohexa-2,5-diene-1,4-diones4370-68-7DN22FU5SDNNSC-87413NSC87413UNII-DN22FU5SDNVilangine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047919
Tcmid
22462
Pub Chem
417182
Tcmbank
TCMBANKIN047080
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H52O8/c1-3-5-7-9-11-13-15-17-19-21-24-28(36)32(40)26(33(41)29(24)37)23-27-34(42)30(38)25(31(39)35(27)43)22-20-18-16-14-12-10-8-6-4-2/h36,38,41,43H,3-23H2,1-2H3
Mol Wt
600.7930000000005
Smiles
CCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)O)CC2=C(C(=O)C(=C(C2=O)O)CCCCCCCCCCC)O)O
Mol Log P
8.770300000000008
In Ch Ikey
SSBANIVTGNXXSJ-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2003_3d_all/8864.mol2
Reference
6
Num Hdonors
4
Drug Likeness
0.071
Num Hacceptors
8
Isomeric Smiles
CCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)O)CC2=C(C(=O)C(=C(C2=O)O)CCCCCCCCCCC)O)O
Canonical Smiles
CCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)O)CC2=C(C(=O)C(=C(C2=O)O)CCCCCCCCCCC)O)O
Herb Alias Names
Vilangine4370-68-7DN22FU5SDN2-[(2,5-dihydroxy-3,6-dioxo-4-undecylcyclohexa-1,4-dien-1-yl)methyl]-3,6-dihydroxy-5-undecylcyclohexa-2,5-diene-1,4-dioneNSC87413UNII-DN22FU5SDNNSC 874133-((3,6-Dihydroxy-2,5-dioxo-4-undecylcyclohexa-1(6),3-dienyl)methyl)-2,5-dihydroxy-6-undecylcyclohexa-2,5-diene-1,4-dionesNSC-87413
Molecular Weight
600.8 g/mol
Molecular Formula
C35H52O8
Molecular Formula
C35H52O8
Num Rotatable Bonds
22