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
- 11187
- Core Entity Id
- 15600
- Source Entity Count
- 1
- Preferred Name
- Aquiledine
- Name En
- Pubchem Id
- 10546979
- Smiles Canonical
- C1CC(NC(=O)NC1)C2=C(C3=C(C=C2O)OC(CC3=O)C4=CC=CC=C4)O
- Molecular Formula
- C20H20N2O5
- Molecular Weight
- 368.3890
- Inchikey
- NBILMSHCIXKQRW-CVRLYYSRSA-N
- Inchi
- InChI=1S/C20H20N2O5/c23-13-10-16-18(14(24)9-15(27-16)11-5-2-1-3-6-11)19(25)17(13)12-7-4-8-21-20(26)22-12/h1-3,5-6,10,12,15,23,25H,4,7-9H2,(H2,21,22,26)/t12?,15-/m0/s1
- Isomeric Smiles
- C1CC(NC(=O)NC1)C2=C(C3=C(C=C2O)O[C@@H](CC3=O)C4=CC=CC=C4)O
- 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
Aquiledine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aquiledine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Aquiledine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
无距耧斗菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU JU LOU DOU CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Spurless Columbine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-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-6-yl]-1,3-diazepan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
无距耧斗菜WU JU LOU DOU CAISpurless Columbine4-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-yl]-1,3-diazepan-2-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016546
Npass
NPC113294
Tcmid
1541
Pub Chem
10546979
Tcmbank
TCMBANKIN042061
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H20N2O5/c23-13-10-16-18(14(24)9-15(27-16)11-5-2-1-3-6-11)19(25)17(13)12-7-4-8-21-20(26)22-12/h1-3,5-6,10,12,15,23,25H,4,7-9H2,(H2,21,22,26)/t12?,15-/m0/s1
Mol Wt
368.3890000000001
Mol Log P
2.938400000000002
In Ch Ikey
NBILMSHCIXKQRW-CVRLYYSRSA-N
Tcm Name
无距耧斗菜
Tcm Name2
WU JU LOU DOU CAI
Mol2 Path
/TCM_database/2007_3d_all/01541.mol2
Reference
3029
Num Hdonors
4
Tcm Name En
Spurless Columbine
Drug Likeness
0.652
Num Hacceptors
5
Isomeric Smiles
C1CC(NC(=O)NC1)C2=C(C3=C(C=C2O)O[C@@H](CC3=O)C4=CC=CC=C4)O
Canonical Smiles
C1CC(NC(=O)NC1)C2=C(C3=C(C=C2O)OC(CC3=O)C4=CC=CC=C4)O
Herb Alias Names
4-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-yl]-1,3-diazepan-2-one
Molecular Weight
368.4 g/mol
Molecular Formula
C20H20N2O5
Num Rotatable Bonds
2