Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 4Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32498
- Core Entity Id
- 39315
- Source Entity Count
- 1
- Preferred Name
- Sanjoinenine
- Name En
- Pubchem Id
- 14729078
- Smiles Canonical
- CC(C)CC1C(=O)NC=CC2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C=CC3=CC=CC=C3)C(C)C
- Molecular Formula
- C29H35N3O4
- Molecular Weight
- 489.6160
- Inchikey
- PIKYWSMFUHQKOS-PYWSDYSGSA-N
- Inchi
- InChI=1S/C29H35N3O4/c1-19(2)18-24-28(34)30-17-16-22-10-13-23(14-11-22)36-27(20(3)4)26(29(35)31-24)32-25(33)15-12-21-8-6-5-7-9-21/h5-17,19-20,24,26-27H,18H2,1-4H3,(H,30,34)(H,31,35)(H,32,33)/b15-12+,17-16+
- Isomeric Smiles
- CC(C)CC1C(=O)N/C=C/C2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)/C=C/C3=CC=CC=C3)C(C)C
- Cas Id
- 107446-80-0
- Ob Score
- 67.2760
- Mol Logp
- 3.9196
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sanjoinenine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Sanjoinenine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sanjoinenine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sanjoinenine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sanjoinenine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sanjoinenine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
酸枣仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SUAN ZAO REN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Spine Date Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
酸枣仁SUAN ZAO RENSpine Date Seed
Cross References
Trusted external identifiers retained for this final record.
Cas
107446-80-0
Herb
HBIN043039
Npass
NPC166088
Tcmid
19274
Tcmsp
MOL001539
Sym Map
SMIT00466
Pub Chem
14729078
Tcmbank
TCMBANKIN040764
Etcm Ingredient
sanjoinenine
Itcmdb Generated
ITX-INGREDIENT-D0D5859EC641
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C29H35N3O4/c1-19(2)18-24-28(34)30-17-16-22-10-13-23(14-11-22)36-27(20(3)4)26(29(35)31-24)32-25(33)15-12-21-8-6-5-7-9-21/h5-17,19-20,24,26-27H,18H2,1-4H3,(H,30,34)(H,31,35)(H,32,33)/b15-12+,17-16+
Mol Wt
489.6160000000002
Cas Id
107446-80-0
Mol Log P
3.919600000000003
Version
v1,v2
In Ch Ikey
PIKYWSMFUHQKOS-PYWSDYSGSA-N
Ob Score
67.2759749267.27597567.276
Suppress
0
Tcm Name
酸枣仁
Tcm Name2
SUAN ZAO REN
Mol2 Path
/TCM_database/2007_3d_all/19289.mol2
Reference
660
Num Hdonors
3
Tcm Name En
Spine Date Seed
Drug Likeness
0.536
Num Hacceptors
4
Isomeric Smiles
CC(C)CC1C(=O)N/C=C/C2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)/C=C/C3=CC=CC=C3)C(C)C
Molecule Weight
489.67
Canonical Smiles
CC(C)CC1C(=O)NC=CC2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C=CC3=CC=CC=C3)C(C)C
Molecular Weight
489.260
Molecular Weight
489.61
Molecule Formula
C29H35N3O4
Molecular Formula
C29H35N3O4
Molecular Formula
C29H35N3O4
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.801
Quantitative Estimate Of Drug Likeness（Qed）
0.651