Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21378
- Core Entity Id
- 26949
- Source Entity Count
- 1
- Preferred Name
- Hetisinone
- Name En
- Pubchem Id
- 101930090
- Smiles Canonical
- CC12CC(=O)CC34C1C5CC67C3C(C(C(C6C4N5C2)O)C(=C)C7)O
- Molecular Formula
- C20H25NO3
- Molecular Weight
- 327.4240
- Inchikey
- WCGQPPIMPLNHFG-UVWZWZDJSA-N
- Inchi
- InChI=1S/C20H25NO3/c1-8-3-19-6-10-15-18(2)4-9(22)5-20(15)16(19)14(24)11(8)13(23)12(19)17(20)21(10)7-18/h10-17,23-24H,1,3-7H2,2H3/t10-,11-,12+,13?,14+,15+,16+,17+,18+,19-,20-/m0/s1
- Isomeric Smiles
- C[C@]12CC(=O)C[C@]34[C@@H]1[C@@H]5C[C@]67[C@H]3[C@@H]([C@H](C([C@@H]6[C@H]4N5C2)O)C(=C)C7)O
- Cas Id
- Ob Score
- Mol Logp
- 0.9722
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hetisinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hetisinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
hetisinone
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029232
Tcmid
9471
Pub Chem
101930090
Tcmbank
TCMBANKIN037958
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H25NO3/c1-8-3-19-6-10-15-18(2)4-9(22)5-20(15)16(19)14(24)11(8)13(23)12(19)17(20)21(10)7-18/h10-17,23-24H,1,3-7H2,2H3/t10-,11-,12+,13?,14+,15+,16+,17+,18+,19-,20-/m0/s1
Mol Wt
327.4240000000001
Smiles
CC12CC(=O)CC34C1C5CC67C3C(C(C(C6C4N5C2)O)C(=C)C7)O
Mol Log P
0.9721999999999997
In Ch Ikey
WCGQPPIMPLNHFG-UVWZWZDJSA-N
Mol2 Path
/TCM_database/2007_3d_all/09472.mol2
Reference
2203
Num Hdonors
2
Drug Likeness
0.651
Num Hacceptors
4
Isomeric Smiles
C[C@]12CC(=O)C[C@]34[C@@H]1[C@@H]5C[C@]67[C@H]3[C@@H]([C@H](C([C@@H]6[C@H]4N5C2)O)C(=C)C7)O
Canonical Smiles
CC12CC(=O)CC34C1C5CC67C3C(C(C(C6C4N5C2)O)C(=C)C7)O
Molecular Weight
327.4 g/mol
Molecular Formula
C20H25NO3
Molecular Formula
C20H25NO3
Num Rotatable Bonds
0