Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11059
- Core Entity Id
- 15457
- Source Entity Count
- 1
- Preferred Name
- A peanut acid
- Name En
- Pubchem Id
- 122222
- Smiles Canonical
- C1=CC=C(C=C1)CC(C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CC=C(C=C2)O)N
- Molecular Formula
- C30H45N9O5
- Molecular Weight
- 611.7480
- Inchikey
- UEVAHGMTRWGMTB-JBXUNAHCSA-N
- Inchi
- InChI=1S/C30H45N9O5/c31-15-5-4-9-23(26(33)41)37-29(44)25(18-19-7-2-1-3-8-19)39-28(43)24(10-6-16-36-30(34)35)38-27(42)22(32)17-20-11-13-21(40)14-12-20/h1-3,7-8,11-14,22-25,40H,4-6,9-10,15-18,31-32H2,(H2,33,41)(H,37,44)(H,38,42)(H,39,43)(H4,34,35,36)/t22-,23-,24+,25-/m0/s1
- Isomeric Smiles
- C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)N
- Cas Id
- Ob Score
- Mol Logp
- -1.3730
- Num H Donors
- 9
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 19
- Drug Likeness
- 0.0510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
A peanut acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
A peanut acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
Role
alias
Source
HERB_v2
Preferred
No
Name
118476-85-0
Role
alias
Source
HERB_v2
Preferred
No
Name
118476-85-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
68425-36-5
Role
alias
Source
HERB_v2
Preferred
No
Name
68425-36-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
CAS_122222
Role
alias
Source
HERB_v2
Preferred
No
Name
CAS_122222
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL60444
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL60444
Role
alias
Source
itcmdb_public
Preferred
No
Name
DALDA
Role
alias
Source
HERB_v2
Preferred
No
Name
DALDA
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC_122222
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC_122222
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tyr-arg-phe-lys-NH2
Role
alias
Source
HERB_v2
Preferred
No
Name
Tyr-arg-phe-lys-NH2
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-FS8087FL3X
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-FS8087FL3X
Role
alias
Source
itcmdb_public
Preferred
No
Name
tyrosyl-arginyl-phenylalanyl-lysinamide
Role
alias
Source
HERB_v2
Preferred
No
Name
tyrosyl-arginyl-phenylalanyl-lysinamide
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide118476-85-068425-36-5CAS_122222CHEMBL60444DALDANSC_122222Tyr-arg-phe-lys-NH2UNII-FS8087FL3Xtyrosyl-arginyl-phenylalanyl-lysinamide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016398
Npass
NPC267237
Tcmid
3622736445
Pub Chem
122222
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H45N9O5/c31-15-5-4-9-23(26(33)41)37-29(44)25(18-19-7-2-1-3-8-19)39-28(43)24(10-6-16-36-30(34)35)38-27(42)22(32)17-20-11-13-21(40)14-12-20/h1-3,7-8,11-14,22-25,40H,4-6,9-10,15-18,31-32H2,(H2,33,41)(H,37,44)(H,38,42)(H,39,43)(H4,34,35,36)/t22-,23-,24+,25-/m0/s1
Mol Wt
611.7480000000003
Mol Log P
-1.372999999999992
In Ch Ikey
UEVAHGMTRWGMTB-JBXUNAHCSA-N
Num Hdonors
9
Drug Likeness
0.051
Num Hacceptors
8
Isomeric Smiles
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)N
Canonical Smiles
C1=CC=C(C=C1)CC(C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CC=C(C=C2)O)N
Herb Alias Names
DALDA118476-85-068425-36-5tyrosyl-arginyl-phenylalanyl-lysinamideCHEMBL60444(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamideTyr-arg-phe-lys-NH2CAS_122222NSC_122222UNII-FS8087FL3X
Molecular Formula
C30H45N9O5
Num Rotatable Bonds
19