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
- 16442
- Core Entity Id
- 21444
- Source Entity Count
- 1
- Preferred Name
- Dehydrodeacetylheterophylloidine
- Name En
- Pubchem Id
- 12149340
- Smiles Canonical
- CC12CC(=O)CC34C1C(=O)CC56C3CC(C(=C)C5)C(=O)C6C4N(C2)C
- Molecular Formula
- C21H25NO3
- Molecular Weight
- 339.4350
- Inchikey
- MAYJMKOWBZXVIJ-LIIQKTFTSA-N
- Inchi
- InChI=1S/C21H25NO3/c1-10-5-20-8-13(24)17-19(2)6-11(23)7-21(17)14(20)4-12(10)16(25)15(20)18(21)22(3)9-19/h12,14-15,17-18H,1,4-9H2,2-3H3/t12-,14+,15?,17+,18?,19-,20+,21+/m0/s1
- Isomeric Smiles
- C[C@@]12CC(=O)C[C@]34[C@@H]1C(=O)C[C@@]56[C@H]3C[C@@H](C(=C)C5)C(=O)C6C4N(C2)C
- Cas Id
- Ob Score
- Mol Logp
- 2.0263
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6340
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dehydrodeacetylheterophylloidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dehydrodeacetylheterophylloidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dehydrodeacetylheterophylloidine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023003
Tcmid
4896
Pub Chem
12149340
Tcmbank
TCMBANKIN041675
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H25NO3/c1-10-5-20-8-13(24)17-19(2)6-11(23)7-21(17)14(20)4-12(10)16(25)15(20)18(21)22(3)9-19/h12,14-15,17-18H,1,4-9H2,2-3H3/t12-,14+,15?,17+,18?,19-,20+,21+/m0/s1
Mol Wt
339.435
Smiles
CC12CC(=O)CC34C1C(=O)CC56C3CC(C(=C)C5)C(=O)C6C4N(C2)C
Mol Log P
2.0263
In Ch Ikey
MAYJMKOWBZXVIJ-LIIQKTFTSA-N
Mol2 Path
/TCM_database/2007_3d_all/04897.mol2
Reference
3831
Num Hdonors
0
Drug Likeness
0.634
Num Hacceptors
4
Isomeric Smiles
C[C@@]12CC(=O)C[C@]34[C@@H]1C(=O)C[C@@]56[C@H]3C[C@@H](C(=C)C5)C(=O)C6C4N(C2)C
Canonical Smiles
CC12CC(=O)CC34C1C(=O)CC56C3CC(C(=C)C5)C(=O)C6C4N(C2)C
Molecular Formula
C21H25NO3
Molecular Formula
C21H25NO3
Num Rotatable Bonds
0