Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Ingredient: 1Meta-analysis: 2Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35925
- Core Entity Id
- 43120
- Source Entity Count
- 1
- Preferred Name
- Trypsin
- Name En
- Pubchem Id
- 5311489
- Smiles Canonical
- CC1=CC(=CC2=C1C=CC(=O)O2)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C(CC3=CC=CC=C3)NC(=O)OC(C)(C)C.CC(=O)O
- Molecular Formula
- C35H47N7O10
- Molecular Weight
- 725.8000
- Inchikey
- WGWZNYKOUXOZTC-NAGNLMCHSA-N
- Inchi
- InChI=1S/C33H43N7O8.C2H4O2/c1-19-15-21(17-26-22(19)12-13-27(42)47-26)37-28(43)23(11-8-14-36-31(34)35)38-30(45)25(18-41)39-29(44)24(16-20-9-6-5-7-10-20)40-32(46)48-33(2,3)4;1-2(3)4/h5-7,9-10,12-13,15,17,23-25,41H,8,11,14,16,18H2,1-4H3,(H,37,43)(H,38,45)(H,39,44)(H,40,46)(H4,34,35,36);1H3,(H,3,4)/t23-,24-,25-;/m0./s1
- Isomeric Smiles
- CC1=CC(=CC2=C1C=CC(=O)O2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C.CC(=O)O
- Cas Id
- 2594141
- Ob Score
- Mol Logp
- 1.2823
- Num H Donors
- 8
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.0510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trypsin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trypsin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trypsin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
trypsin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
AKOS040763733
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763733
Role
alias
Source
HERB_v2
Preferred
No
Name
Trypsin from bovin pancreas
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trypsin from bovin pancreas
Role
alias
Source
HERB_v2
Preferred
No
Name
Tryptase
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tryptase
Role
alias
Source
HERB_v2
Preferred
No
Name
WGWZNYKOUXOZTC-NAGNLMCHSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
WGWZNYKOUXOZTC-NAGNLMCHSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(5-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Role
alias
Source
HERB_v2
Preferred
No
Name
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(5-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AKOS040763733Trypsin from bovin pancreasTryptaseWGWZNYKOUXOZTC-NAGNLMCHSA-Nacetic acidtert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(5-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Cross References
Trusted external identifiers retained for this final record.
Hit
C1109
Herb
HBIN047275
Tcmid
23222
Tcm Id
327
Pub Chem
5311489
Tcmbank
TCMBANKIN029819
Drug Bank
DB11237
Etcm Ingredient
Trypsin
Itcmdb Generated
ITX-INGREDIENT-AB71F524F2BE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H43N7O8.C2H4O2/c1-19-15-21(17-26-22(19)12-13-27(42)47-26)37-28(43)23(11-8-14-36-31(34)35)38-30(45)25(18-41)39-29(44)24(16-20-9-6-5-7-10-20)40-32(46)48-33(2,3)4;1-2(3)4/h5-7,9-10,12-13,15,17,23-25,41H,8,11,14,16,18H2,1-4H3,(H,37,43)(H,38,45)(H,39,44)(H,40,46)(H4,34,35,36);1H3,(H,3,4)/t23-,24-,25-;/m0./s1
Mol Wt
725.8000000000002
Cas Id
2594141
Smiles
CC1=CC(=CC2=C1C=CC(=O)O2)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C(CC3=CC=CC=C3)NC(=O)OC(C)(C)C.CC(=O)O
Mol Log P
1.282320000000005
In Ch Ikey
WGWZNYKOUXOZTC-NAGNLMCHSA-N
Num Hdonors
8
Drug Likeness
0.051
Num Hacceptors
10
Isomeric Smiles
CC1=CC(=CC2=C1C=CC(=O)O2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C.CC(=O)O
Canonical Smiles
CC1=CC(=CC2=C1C=CC(=O)O2)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C(CC3=CC=CC=C3)NC(=O)OC(C)(C)C.CC(=O)O
Herb Alias Names
Tryptaseacetic acidtert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(5-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamateTrypsin from bovin pancreasWGWZNYKOUXOZTC-NAGNLMCHSA-NAKOS040763733
Molecular Weight
725.340
Molecular Weight
725.8 g/mol
Molecular Formula
C35H47N7O10
Molecular Formula
C35H47N7O10
Molecular Formula
C35H47N7O10
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.437
Quantitative Estimate Of Drug Likeness（Qed）
0.056