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
- 38919
- Core Entity Id
- 68864
- Source Entity Count
- 1
- Preferred Name
- 16-epideacetylakuammilinen(4)-oxide
- Name En
- Pubchem Id
- 6325137
- Smiles Canonical
- CC=C1C[N+]2(CCC34C5=CC=CC=C5N=C3C2CC1C4(CO)C(=O)OC)[O-]
- Molecular Formula
- C21H24N2O4
- Molecular Weight
- 368.4330
- Inchikey
- HRARARDBRKOTJJ-CSPBQWMLSA-N
- Inchi
- InChI=1S/C21H24N2O4/c1-3-13-11-23(26)9-8-20-14-6-4-5-7-16(14)22-18(20)17(23)10-15(13)21(20,12-24)19(25)27-2/h3-7,15,17,24H,8-12H2,1-2H3/b13-3-/t15-,17-,20+,21?,23?/m0/s1
- Isomeric Smiles
- C/C=C\1/C[N+]2(CC[C@@]34C5=CC=CC=C5N=C3[C@@H]2C[C@@H]1C4(CO)C(=O)OC)[O-]
- Cas Id
- Ob Score
- Mol Logp
- 2.2289
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
16-epideacetylakuammilinen(4)-oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
16-epideacetylakuammilinen(4)-oxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
16-epideacetylakuammilinen(4)-oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001893
Tcmid
6878
Pub Chem
6325137
Tcmbank
TCMBANKIN003047
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H24N2O4/c1-3-13-11-23(26)9-8-20-14-6-4-5-7-16(14)22-18(20)17(23)10-15(13)21(20,12-24)19(25)27-2/h3-7,15,17,24H,8-12H2,1-2H3/b13-3-/t15-,17-,20+,21?,23?/m0/s1
Mol Wt
368.4330000000002
Smiles
CC=C1C[N+]2(CCC34C5=CC=CC=C5N=C3C2CC1C4(CO)C(=O)OC)[O-]
Mol Log P
2.2289
In Ch Ikey
HRARARDBRKOTJJ-CSPBQWMLSA-N
Num Hdonors
1
Drug Likeness
0.376
Num Hacceptors
5
Isomeric Smiles
C/C=C\1/C[N+]2(CC[C@@]34C5=CC=CC=C5N=C3[C@@H]2C[C@@H]1C4(CO)C(=O)OC)[O-]
Canonical Smiles
CC=C1C[N+]2(CCC34C5=CC=CC=C5N=C3C2CC1C4(CO)C(=O)OC)[O-]
Molecular Formula
C21H24N2O4
Molecular Formula
C21H24N2O4
Num Rotatable Bonds
2