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
- 3773
- Core Entity Id
- 7380
- Source Entity Count
- 1
- Preferred Name
- 3'-acetylechinatine
- Name En
- Pubchem Id
- 101924036
- Smiles Canonical
- CC(C)C(C(C)OC(=O)C)(C(=O)OCC1=CCN2C1C(CC2)O)O
- Molecular Formula
- C17H27NO6
- Molecular Weight
- 341.4040
- Inchikey
- YFQPDKABPCMKCA-RMIITELYSA-N
- Inchi
- InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)24-12(4)19)16(21)23-9-13-5-7-18-8-6-14(20)15(13)18/h5,10-11,14-15,20,22H,6-9H2,1-4H3/t11-,14-,15+,17-/m0/s1
- Isomeric Smiles
- C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.2435
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3'-acetylechinatine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3'-acetylechinatine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3'-acetylechinatine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-Acetylechinatine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Acetylechinatine
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094185
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094185
Role
alias
Source
itcmdb_public
Preferred
No
Name
3'-acetylrinderine
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
3-AcetylechinatineNS000941853'-acetylrinderine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007876HBIN007882
Npass
NPC56523NPC296117
Tcmid
3720037198
Pub Chem
101924036101993113
Tcmbank
TCMBANKIN059140TCMBANKIN001191
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)24-12(4)19)16(21)23-9-13-5-7-18-8-6-14(20)15(13)18/h5,10-11,14-15,20,22H,6-9H2,1-4H3/t11-,14-,15+,17-/m0/s1
Mol Wt
341.4040000000001
Smiles
CC(C)C(C(C)OC(=O)C)(C(=O)OCC1=CCN2C1C(CC2)O)O
Mol Log P
0.2435000000000004
In Ch Ikey
YFQPDKABPCMKCA-RMIITELYSA-N
Num Hdonors
2
Drug Likeness
0.528
Num Hacceptors
7
Isomeric Smiles
C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)OC(=O)C
Canonical Smiles
CC(C)C(C(C)OC(=O)C)(C(=O)OCC1=CCN2C1C(CC2)O)O
Herb Alias Names
3-AcetylechinatineNS00094185
Molecular Weight
341.4 g/mol
Molecular Formula
C17H27NO6
Molecular Formula
C17H27NO6
Num Rotatable Bonds
6