Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 4Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21665
- Core Entity Id
- 27266
- Source Entity Count
- 1
- Preferred Name
- Hpn
- Name En
- Pubchem Id
- 136449
- Smiles Canonical
- CCCCCCC(=O)N
- Molecular Formula
- C17H17Br3O5
- Molecular Weight
- 541.0300
- Inchikey
- ZBDKXZCSKUHAPY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H17Br3O5/c1-7(2)25-6-9-5-12(22)16(23)14(19)10(9)3-8-4-11(21)17(24)15(20)13(8)18/h4-5,7,21-24H,3,6H2,1-2H3
- Isomeric Smiles
- CC(C)OCC1=CC(=C(C(=C1CC2=CC(=C(C(=C2Br)Br)O)O)Br)O)O
- Cas Id
- 628-62-6
- Ob Score
- 21.4526
- Mol Logp
- 5.3123
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hpn
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
HPN
Role
preferred
Source
TCMBank
Preferred
Yes
Name
HPN
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hpn
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hpn
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hpn
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(propan-2-yloxymethyl)phenyl]methyl]benzene-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(propan-2-yloxymethyl)phenyl]methyl]benzene-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
628-62-6
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50535628
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50535628
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4471590
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4471590
Role
alias
Source
HERB_v2
Preferred
No
Name
Enanthamide
Role
alias
Source
TCMBank
Preferred
No
Name
Enanthic acid amide
Role
alias
Source
TCMBank
Preferred
No
Name
GTPL9732
Role
alias
Source
HERB_v2
Preferred
No
Name
GTPL9732
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptamide
Role
alias
Source
TCMBank
Preferred
No
Name
Heptanamide
Role
alias
Source
TCMBank
Preferred
No
Name
NSC3819
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL14954426
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14954426
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(propan-2-yloxymethyl)phenyl]methyl]benzene-1,2-diol628-62-6BDBM50535628CHEMBL4471590EnanthamideEnanthic acid amideGTPL9732HeptamideHeptanamideNSC3819SCHEMBL14954426
Cross References
Trusted external identifiers retained for this final record.
Cas
628-62-6
Herb
HBIN029579
Tcmsp
MOL009723
Sym Map
SMIT10811
Pub Chem
13644953371736
Tcmbank
TCMBANKIN034340
Etcm Ingredient
HPN
Itcmdb Generated
ITX-INGREDIENT-ED3DED9840F6
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H17Br3O5/c1-7(2)25-6-9-5-12(22)16(23)14(19)10(9)3-8-4-11(21)17(24)15(20)13(8)18/h4-5,7,21-24H,3,6H2,1-2H3
Mol Wt
541.0300000000001
Cas Id
628-62-6
Smiles
CCCCCCC(=O)N
Mol Log P
5.312300000000005
Version
v1,v2
In Ch Ikey
ZBDKXZCSKUHAPY-UHFFFAOYSA-N
Ob Score
21.45260321.4526032121.453
Suppress
0
Num Hdonors
4
Drug Likeness
0.386
Num Hacceptors
5
Isomeric Smiles
CC(C)OCC1=CC(=C(C(=C1CC2=CC(=C(C(=C2Br)Br)O)O)Br)O)O
Molecule Weight
129.23
Canonical Smiles
CC(C)OCC1=CC(=C(C(=C1CC2=CC(=C(C(=C2Br)Br)O)O)Br)O)O
Herb Alias Names
CHEMBL4471590GTPL9732SCHEMBL14954426BDBM505356283,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(propan-2-yloxymethyl)phenyl]methyl]benzene-1,2-diol
Molecular Weight
129.120
Molecular Weight
129.2
Molecular Formula
C7H15NO
Molecular Formula
C7H15NO
Molecular Formula
C17H17Br3O5
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.014
Quantitative Estimate Of Drug Likeness（Qed）
0.561