ITCMDBv1
IngredientID 12287

Bestatin

C16H24N2O4

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Ingredient: 1Target: 12Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12287
Core Entity Id
16827
Source Entity Count
1
Preferred Name
Bestatin
Name En
Pubchem Id
72172
Smiles Canonical
CC(C)CC(C(=O)O)NC(=O)C(C(CC1=CC=CC=C1)N)O
Molecular Formula
C16H24N2O4
Molecular Weight
308.3780
Inchikey
VGGGPCQERPFHOB-RDBSUJKOSA-N
Inchi
InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
Isomeric Smiles
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](CC1=CC=CC=C1)N)O
Cas Id
Ob Score
Mol Logp
0.5328
Num H Donors
4
Num H Acceptors
4
Num Rotatable Bonds
8
Drug Likeness
0.5590
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Bestatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bestatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
bestatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-bestatin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-bestatin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido]-4-methylpentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido]-4-methylpentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-((2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido)-4-methylpentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2-((2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido)-4-methylpentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
58970-76-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
58970-76-6
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00083262
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00083262
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[(2S,3R)-3-Amino-2-hydroxy-1-oxo-4-phenylbutyl]-L-leucine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-[(2S,3R)-3-Amino-2-hydroxy-1-oxo-4-phenylbutyl]-L-leucine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[(2S,3R)-3-Amino-2-hydroxy-4-phenylbutyryl]-L-leucine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-[(2S,3R)-3-Amino-2-hydroxy-4-phenylbutyryl]-L-leucine
Role
alias
Source
HERB_v2
Preferred
No
Name
NK-421
Role
alias
Source
HERB_v2
Preferred
No
Name
NK-421
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ubenimex
Role
alias
Source
HERB_v2
Preferred
No
Name
Ubenimex
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-bestatin(2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido]-4-methylpentanoic acid(S)-2-((2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido)-4-methylpentanoic acid58970-76-6MFCD00083262N-[(2S,3R)-3-Amino-2-hydroxy-1-oxo-4-phenylbutyl]-L-leucineN-[(2S,3R)-3-Amino-2-hydroxy-4-phenylbutyryl]-L-leucineNK-421Ubenimex

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN017939
Tcm Id
1246012461
Pub Chem
72172
Tcmbank
TCMBANKIN028752

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
Mol Wt
308.378
Smiles
CC(C)CC(C(=O)O)NC(=O)C(C(CC1=CC=CC=C1)N)O
Mol Log P
0.5328000000000004
In Ch Ikey
VGGGPCQERPFHOB-RDBSUJKOSA-N
Num Hdonors
4
Drug Likeness
0.559
Num Hacceptors
4
Isomeric Smiles
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](CC1=CC=CC=C1)N)O
Canonical Smiles
CC(C)CC(C(=O)O)NC(=O)C(C(CC1=CC=CC=C1)N)O
Herb Alias Names
Ubenimex58970-76-6(S)-2-((2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido)-4-methylpentanoic acidNK-421MFCD00083262(-)-bestatinN-[(2S,3R)-3-Amino-2-hydroxy-4-phenylbutyryl]-L-leucineN-[(2S,3R)-3-Amino-2-hydroxy-1-oxo-4-phenylbutyl]-L-leucine(2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido]-4-methylpentanoic acid
Molecular Weight
308.37 g/mol
Molecular Formula
C16H24N2O4
Molecular Formula
C16H24N2O4
Num Rotatable Bonds
8