Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31773
- Core Entity Id
- 38507
- Source Entity Count
- 1
- Preferred Name
- Retrofractamide d
- Name En
- Pubchem Id
- 131751424
- Smiles Canonical
- CC(C)CNC(=O)C=CC=CCCCC=CC1=CC2=C(C=C1)OCO2
- Molecular Formula
- C21H27NO3
- Molecular Weight
- 341.4510
- Inchikey
- QVKVGYVXAAXMSX-HJHGIKLDSA-N
- Inchi
- InChI=1S/C21H27NO3/c1-17(2)15-22-21(23)11-9-7-5-3-4-6-8-10-18-12-13-19-20(14-18)25-16-24-19/h5,7-14,17H,3-4,6,15-16H2,1-2H3,(H,22,23)/b7-5+,10-8+,11-9+
- Isomeric Smiles
- CC(C)CNC(=O)/C=C/C=C/CCC/C=C/C1=CC2=C(C=C1)OCO2
- Cas Id
- Ob Score
- Mol Logp
- 4.4834
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.4090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Retrofractamide D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Retrofractamide d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Retrofractamide d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
长果荜茇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG GUO BI BA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Petrofracted Pepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E,4E,9E)-10-(1,3-Benzodioxol-5-yl)-N-(2-methylpropyl)-2,4,9-decatrienamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,4E,9E)-10-(1,3-Benzodioxol-5-yl)-N-(2-methylpropyl)-2,4,9-decatrienamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,4E,9E)-10-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)deca-2,4,9-trienamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,4E,9E)-10-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)deca-2,4,9-trienamide
Role
alias
Source
HERB_v2
Preferred
No
Name
96386-34-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
96386-34-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:174599
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174599
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501142125
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501142125
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
长果荜茇CHANG GUO BI BAPetrofracted Pepper(2E,4E,9E)-10-(1,3-Benzodioxol-5-yl)-N-(2-methylpropyl)-2,4,9-decatrienamide(2E,4E,9E)-10-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)deca-2,4,9-trienamide96386-34-4CHEBI:174599DTXSID501142125
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042133
Tcmid
18645
Pub Chem
131751424
Tcmbank
TCMBANKIN046618
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H27NO3/c1-17(2)15-22-21(23)11-9-7-5-3-4-6-8-10-18-12-13-19-20(14-18)25-16-24-19/h5,7-14,17H,3-4,6,15-16H2,1-2H3,(H,22,23)/b7-5+,10-8+,11-9+
Mol Wt
341.4510000000001
Mol Log P
4.483400000000003
In Ch Ikey
QVKVGYVXAAXMSX-HJHGIKLDSA-N
Tcm Name
长果荜茇
Tcm Name2
CHANG GUO BI BA
Mol2 Path
/TCM_database/2007_3d_all/18660.mol2
Reference
660
Num Hdonors
1
Tcm Name En
Petrofracted Pepper
Drug Likeness
0.409
Num Hacceptors
3
Isomeric Smiles
CC(C)CNC(=O)/C=C/C=C/CCC/C=C/C1=CC2=C(C=C1)OCO2
Canonical Smiles
CC(C)CNC(=O)C=CC=CCCCC=CC1=CC2=C(C=C1)OCO2
Herb Alias Names
CHEBI:174599DTXSID501142125(2E,4E,9E)-10-(1,3-Benzodioxol-5-yl)-N-(2-methylpropyl)-2,4,9-decatrienamide(2E,4E,9E)-10-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)deca-2,4,9-trienamide96386-34-4
Molecular Weight
341.4 g/mol
Molecular Formula
C21H27NO3
Num Rotatable Bonds
9