Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22376
- Core Entity Id
- 28056
- Source Entity Count
- 1
- Preferred Name
- Isoaquiledine
- Name En
- Pubchem Id
- 10666709
- Smiles Canonical
- C1CC(NC(=O)NC1)C2=C3C(=C(C=C2O)O)C(=O)CC(O3)C4=CC=CC=C4
- Molecular Formula
- C20H20N2O5
- Molecular Weight
- 368.3890
- Inchikey
- OPODLFBNKXTLEX-INSVYWFGSA-N
- Inchi
- InChI=1S/C20H20N2O5/c23-13-9-14(24)18-15(25)10-16(11-5-2-1-3-6-11)27-19(18)17(13)12-7-4-8-21-20(26)22-12/h1-3,5-6,9,12,16,23-24H,4,7-8,10H2,(H2,21,22,26)/t12?,16-/m0/s1
- Isomeric Smiles
- C1CC(NC(=O)NC1)C2=C3C(=C(C=C2O)O)C(=O)C[C@H](O3)C4=CC=CC=C4
- Cas Id
- Ob Score
- Mol Logp
- 2.9384
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoaquiledine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoaquiledine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isoaquiledine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-8-yl]-1,3-diazepan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-8-yl]-1,3-diazepan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-8-yl]-1,3-diazepan-2-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030435
Npass
NPC165940
Tcmid
11230
Pub Chem
10666709
Tcmbank
TCMBANKIN038208
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H20N2O5/c23-13-9-14(24)18-15(25)10-16(11-5-2-1-3-6-11)27-19(18)17(13)12-7-4-8-21-20(26)22-12/h1-3,5-6,9,12,16,23-24H,4,7-8,10H2,(H2,21,22,26)/t12?,16-/m0/s1
Mol Wt
368.3890000000001
Smiles
C1CC(NC(=O)NC1)C2=C3C(=C(C=C2O)O)C(=O)CC(O3)C4=CC=CC=C4
Mol Log P
2.938400000000002
In Ch Ikey
OPODLFBNKXTLEX-INSVYWFGSA-N
Mol2 Path
/TCM_database/2007_3d_all/11233.mol2
Reference
3029
Num Hdonors
4
Drug Likeness
0.652
Num Hacceptors
5
Isomeric Smiles
C1CC(NC(=O)NC1)C2=C3C(=C(C=C2O)O)C(=O)C[C@H](O3)C4=CC=CC=C4
Canonical Smiles
C1CC(NC(=O)NC1)C2=C3C(=C(C=C2O)O)C(=O)CC(O3)C4=CC=CC=C4
Herb Alias Names
4-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-8-yl]-1,3-diazepan-2-one
Molecular Weight
368.4 g/mol
Molecular Formula
C20H20N2O5
Molecular Formula
C20H20N2O5
Num Rotatable Bonds
2