Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15023
- Core Entity Id
- 19863
- Source Entity Count
- 1
- Preferred Name
- Collagen
- Name En
- Pubchem Id
- 74077706
- Smiles Canonical
- CCCN(CC)C(=O)C1=CN=C2C(=C1)C=CC3=C2NC=C(C3=O)[N+](=O)[O-]
- Molecular Formula
- C25H48N4O5
- Molecular Weight
- 484.6820
- Inchikey
- YBUAWZQWIXYUFU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H48N4O5/c1-9-10-11-26-23(32)17(6)14-22(31)20(12-15(2)3)29-24(33)18(7)27-25(34)21(13-16(4)5)28-19(8)30/h15-18,20-22,31H,9-14H2,1-8H3,(H,26,32)(H,27,34)(H,28,30)(H,29,33)
- Isomeric Smiles
- CCCCNC(=O)C(C)CC(C(CC(C)C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.8762
- Num H Donors
- 5
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.2130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Collagen
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Collagen
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Collagen
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Collagen
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
collagen
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1360630-16-5
Role
alias
Source
HERB_v2
Preferred
No
Name
1360630-16-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[2-[(2-acetamido-4-methylpentanoyl)amino]propanoylamino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[2-[(2-acetamido-4-methylpentanoyl)amino]propanoylamino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide
Role
alias
Source
HERB_v2
Preferred
No
Name
9007-34-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
9007-34-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Collagens
Role
alias
Source
itcmdb_public
Preferred
No
Name
Collagens
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-52021
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-52021
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-085190
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-085190
Role
alias
Source
HERB_v2
Preferred
No
Name
N-butyl-5-[2-(2-acetamido-4-methylpentanamido)propanamido]-4-hydroxy-2,7-dimethyloctanamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-butyl-5-[2-(2-acetamido-4-methylpentanamido)propanamido]-4-hydroxy-2,7-dimethyloctanamide
Role
alias
Source
HERB_v2
Preferred
No
Name
PD087021
Role
alias
Source
HERB_v2
Preferred
No
Name
PD087021
Role
alias
Source
itcmdb_public
Preferred
No
Name
YBUAWZQWIXYUFU-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
YBUAWZQWIXYUFU-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1360630-16-55-[2-[(2-acetamido-4-methylpentanoyl)amino]propanoylamino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide9007-34-5CollagensDA-52021DB-085190N-butyl-5-[2-(2-acetamido-4-methylpentanamido)propanamido]-4-hydroxy-2,7-dimethyloctanamidePD087021YBUAWZQWIXYUFU-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021274
Tcmid
24903
Sym Map
SMIT23058
Pub Chem
74077706
Tcmbank
TCMBANKIN036491
Itcmdb Generated
ITX-INGREDIENT-938C49E9A760
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C25H48N4O5/c1-9-10-11-26-23(32)17(6)14-22(31)20(12-15(2)3)29-24(33)18(7)27-25(34)21(13-16(4)5)28-19(8)30/h15-18,20-22,31H,9-14H2,1-8H3,(H,26,32)(H,27,34)(H,28,30)(H,29,33)
Mol Wt
484.6820000000002
Smiles
CCCN(CC)C(=O)C1=CN=C2C(=C1)C=CC3=C2NC=C(C3=O)[N+](=O)[O-]
Mol Log P
1.876200000000002
Version
v2
In Ch Ikey
YBUAWZQWIXYUFU-UHFFFAOYSA-N
Suppress
0
Num Hdonors
5
Drug Likeness
0.213
Num Hacceptors
5
Isomeric Smiles
CCCCNC(=O)C(C)CC(C(CC(C)C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C)O
Canonical Smiles
CCCCNC(=O)C(C)CC(C(CC(C)C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C)O
Herb Alias Names
9007-34-5CollagensYBUAWZQWIXYUFU-UHFFFAOYSA-N5-[2-[(2-acetamido-4-methylpentanoyl)amino]propanoylamino]-N-butyl-4-hydroxy-2,7-dimethyloctanamideDA-52021PD087021DB-085190N-butyl-5-[2-(2-acetamido-4-methylpentanamido)propanamido]-4-hydroxy-2,7-dimethyloctanamide1360630-16-5
Molecular Formula
C18H18N4O4
Molecular Formula
C25H48N4O5
Num Rotatable Bonds
16