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
- 33757
- Core Entity Id
- 40718
- Source Entity Count
- 1
- Preferred Name
- Spiratine a
- Name En
- Pubchem Id
- 11792828
- Smiles Canonical
- CC12CCCC3(C1CC(C45C3CC(CC4)C(=C)C5O)O)CN(C2)CC=O
- Molecular Formula
- C22H33NO3
- Molecular Weight
- 359.5100
- Inchikey
- RFWLUFWNDMEYFX-YZWRWILZSA-N
- Inchi
- InChI=1S/C22H33NO3/c1-14-15-4-7-22(19(14)26)17(10-15)21-6-3-5-20(2,16(21)11-18(22)25)12-23(13-21)8-9-24/h9,15-19,25-26H,1,3-8,10-13H2,2H3/t15-,16+,17-,18+,19-,20-,21-,22+/m0/s1
- Isomeric Smiles
- C[C@@]12CCC[C@@]3([C@@H]1C[C@H]([C@]45[C@H]3C[C@H](CC4)C(=C)[C@@H]5O)O)CN(C2)CC=O
- Cas Id
- Ob Score
- Mol Logp
- 2.3917
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5870
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Spiratine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Spiratine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
spiratine a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044562
Tcmid
20184
Pub Chem
11792828
Tcmbank
TCMBANKIN037907
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H33NO3/c1-14-15-4-7-22(19(14)26)17(10-15)21-6-3-5-20(2,16(21)11-18(22)25)12-23(13-21)8-9-24/h9,15-19,25-26H,1,3-8,10-13H2,2H3/t15-,16+,17-,18+,19-,20-,21-,22+/m0/s1
Mol Wt
359.5100000000001
Smiles
CC12CCCC3(C1CC(C45C3CC(CC4)C(=C)C5O)O)CN(C2)CC=O
Mol Log P
2.3917
In Ch Ikey
RFWLUFWNDMEYFX-YZWRWILZSA-N
Mol2 Path
/TCM_database/2007_3d_all/20200.mol2
Reference
3045
Num Hdonors
2
Drug Likeness
0.587
Num Hacceptors
4
Isomeric Smiles
C[C@@]12CCC[C@@]3([C@@H]1C[C@H]([C@]45[C@H]3C[C@H](CC4)C(=C)[C@@H]5O)O)CN(C2)CC=O
Canonical Smiles
CC12CCCC3(C1CC(C45C3CC(CC4)C(=C)C5O)O)CN(C2)CC=O
Molecular Formula
C22H33NO3
Molecular Formula
C22H33NO3
Num Rotatable Bonds
2