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
- 27529
- Core Entity Id
- 33785
- Source Entity Count
- 1
- Preferred Name
- Newbouldiamide
- Name En
- Pubchem Id
- 11354458
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCC(C(C(C(CO)NC(=O)CCCCCCCCCCCCCCCCC)O)O)O
- Molecular Formula
- C42H85NO5
- Molecular Weight
- 684.1440
- Inchikey
- VVGIYYKRAMHVLU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C42H85NO5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-39(45)42(48)41(47)38(37-44)43-40(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h38-39,41-42,44-45,47-48H,3-37H2,1-2H3,(H,43,46)
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCC(C(C(C(CO)NC(=O)CCCCCCCCCCCCCCCCC)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 10.8494
- Num H Donors
- 5
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 39
- Drug Likeness
- 0.0410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Newbouldiamide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Newbouldiamide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Newbouldiamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
非州紫葳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FEI ZHOU ZI WEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Africa Trumpetcreeper*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
非州紫葳FEI ZHOU ZI WEIAfrica Trumpetcreeper*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036838
Tcmid
15509
Pub Chem
11354458
Tcmbank
TCMBANKIN050338
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H85NO5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-39(45)42(48)41(47)38(37-44)43-40(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h38-39,41-42,44-45,47-48H,3-37H2,1-2H3,(H,43,46)
Mol Wt
684.144
Mol Log P
10.84939999999999
In Ch Ikey
VVGIYYKRAMHVLU-UHFFFAOYSA-N
Tcm Name
非州紫葳
Tcm Name2
FEI ZHOU ZI WEI
Mol2 Path
/TCM_database/2007_3d_all/15518.mol2
Reference
4467
Num Hdonors
5
Tcm Name En
Africa Trumpetcreeper*
Drug Likeness
0.041
Num Hacceptors
5
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCC(C(C(C(CO)NC(=O)CCCCCCCCCCCCCCCCC)O)O)O
Canonical Smiles
CCCCCCCCCCCCCCCCCCCC(C(C(C(CO)NC(=O)CCCCCCCCCCCCCCCCC)O)O)O
Molecular Weight
684.1 g/mol
Molecular Formula
C42H85NO5
Num Rotatable Bonds
39