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
- 32359
- Core Entity Id
- 39159
- Source Entity Count
- 1
- Preferred Name
- Salacin
- Name En
- Pubchem Id
- 14565317
- Smiles Canonical
- CCC(=O)CCC1C2(CCN1C=O)C3=CC=CC=C3NC2=O
- Molecular Formula
- C17H20N2O3
- Molecular Weight
- 300.3580
- Inchikey
- YTWQDQXQXNAHQJ-RDJZCZTQSA-N
- Inchi
- InChI=1S/C17H20N2O3/c1-2-12(21)7-8-15-17(9-10-19(15)11-20)13-5-3-4-6-14(13)18-16(17)22/h3-6,11,15H,2,7-10H2,1H3,(H,18,22)/t15-,17-/m0/s1
- Isomeric Smiles
- CCC(=O)CC[C@H]1[C@]2(CCN1C=O)C3=CC=CC=C3NC2=O
- Cas Id
- Ob Score
- Mol Logp
- 1.8665
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.8440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Salacin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Salacin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Salacin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
salacin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
InChI=1/C17H20N2O3/c1-2-12(21)7-8-15-17(9-10-19(15)11-20)13-5-3-4-6-14(13)18-16(17)22/h3-6,11,15H,2,7-10H2,1H3,(H,18,22)/t15-,17-/m0/s1
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C17H20N2O3/c1-2-12(21)7-8-15-17(9-10-19(15)11-20)13-5-3-4-6-14(13)18-16(17)22/h3-6,11,15H,2,7-10H2,1H3,(H,18,22)/t15-,17-/m0/s1
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4614487
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4614487
Role
alias
Source
HERB_v2
Preferred
No
Name
YTWQDQXQXNAHQJ-RDJZCZTQSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
YTWQDQXQXNAHQJ-RDJZCZTQSA-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
InChI=1/C17H20N2O3/c1-2-12(21)7-8-15-17(9-10-19(15)11-20)13-5-3-4-6-14(13)18-16(17)22/h3-6,11,15H,2,7-10H2,1H3,(H,18,22)/t15-,17-/m0/s1SCHEMBL4614487YTWQDQXQXNAHQJ-RDJZCZTQSA-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042836
Npass
NPC228682
Tcmid
19161
Pub Chem
14565317
Tcmbank
TCMBANKIN039330
Etcm Ingredient
Salacin
Itcmdb Generated
ITX-INGREDIENT-80FFAC690458
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H20N2O3/c1-2-12(21)7-8-15-17(9-10-19(15)11-20)13-5-3-4-6-14(13)18-16(17)22/h3-6,11,15H,2,7-10H2,1H3,(H,18,22)/t15-,17-/m0/s1
Mol Wt
300.3580000000001
Smiles
CCC(=O)CCC1C2(CCN1C=O)C3=CC=CC=C3NC2=O
Mol Log P
1.8665
In Ch Ikey
YTWQDQXQXNAHQJ-RDJZCZTQSA-N
Mol2 Path
/TCM_database/2007_3d_all/19176.mol2
Reference
5341
Num Hdonors
1
Drug Likeness
0.844
Num Hacceptors
3
Isomeric Smiles
CCC(=O)CC[C@H]1[C@]2(CCN1C=O)C3=CC=CC=C3NC2=O
Canonical Smiles
CCC(=O)CCC1C2(CCN1C=O)C3=CC=CC=C3NC2=O
Herb Alias Names
SCHEMBL4614487YTWQDQXQXNAHQJ-RDJZCZTQSA-InChI=1/C17H20N2O3/c1-2-12(21)7-8-15-17(9-10-19(15)11-20)13-5-3-4-6-14(13)18-16(17)22/h3-6,11,15H,2,7-10H2,1H3,(H,18,22)/t15-,17-/m0/s1
Molecular Weight
286.130
Molecular Weight
300.35 g/mol
Molecular Formula
C16H18N2O3
Molecular Formula
C17H20N2O3
Molecular Formula
C17H20N2O3
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.893
Quantitative Estimate Of Drug Likeness（Qed）
0.852