Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24912
- Core Entity Id
- 30886
- Source Entity Count
- 1
- Preferred Name
- L-prolyl-l-proline anhydride
- Name En
- Pubchem Id
- 129641344
- Smiles Canonical
- C1CC(NC1)C(=O)N2CCCC2C(=O)OC(=O)C3CCCN3C(=O)C4CCCN4
- Molecular Formula
- C20H30N4O5
- Molecular Weight
- 406.4830
- Inchikey
- HTCMSHYEBOYLTE-VGWMRTNUSA-N
- Inchi
- InChI=1S/C20H30N4O5/c25-17(13-5-1-9-21-13)23-11-3-7-15(23)19(27)29-20(28)16-8-4-12-24(16)18(26)14-6-2-10-22-14/h13-16,21-22H,1-12H2/t13-,14-,15-,16-/m0/s1
- Isomeric Smiles
- C1C[C@H](NC1)C(=O)N2CCC[C@H]2C(=O)OC(=O)[C@@H]3CCCN3C(=O)[C@@H]4CCCN4
- Cas Id
- Ob Score
- Mol Logp
- -0.4578
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
L-Prolyl-L-proline anhydride
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
L-prolyl-l-proline anhydride
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
L-prolyl-l-proline anhydride
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
l-prolyl-l-proline anhydride
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033600
Tcmid
17892
Pub Chem
129641344
Tcmbank
TCMBANKIN040432
Etcm Ingredient
L-Prolyl-L-proline anhydride
Itcmdb Generated
ITX-INGREDIENT-2B93D4F7F974
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30N4O5/c25-17(13-5-1-9-21-13)23-11-3-7-15(23)19(27)29-20(28)16-8-4-12-24(16)18(26)14-6-2-10-22-14/h13-16,21-22H,1-12H2/t13-,14-,15-,16-/m0/s1
Mol Wt
406.4830000000003
Smiles
C1CC(NC1)C(=O)N2CCCC2C(=O)OC(=O)C3CCCN3C(=O)C4CCCN4
Mol Log P
-0.4577999999999977
In Ch Ikey
HTCMSHYEBOYLTE-VGWMRTNUSA-N
Mol2 Path
/TCM_database/2007_3d_all/17906.mol2
Reference
477
Num Hdonors
2
Drug Likeness
0.481
Num Hacceptors
7
Isomeric Smiles
C1C[C@H](NC1)C(=O)N2CCC[C@H]2C(=O)OC(=O)[C@@H]3CCCN3C(=O)[C@@H]4CCCN4
Canonical Smiles
C1CC(NC1)C(=O)N2CCCC2C(=O)OC(=O)C3CCCN3C(=O)C4CCCN4
Molecular Weight
194.110
Molecular Weight
406.5 g/mol
Molecular Formula
C10H14N2O2
Molecular Formula
C20H30N4O5
Molecular Formula
C20H30N4O5
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.189
Quantitative Estimate Of Drug Likeness（Qed）
0.544