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
- 33758
- Core Entity Id
- 40719
- Source Entity Count
- 1
- Preferred Name
- Spiratine b
- Name En
- Pubchem Id
- 10645523
- Smiles Canonical
- CC(=O)OC1C2C3(CCCC2(C=NC3O)C4CC5CCC4(C1OC(=O)C)CC5=C)C
- Molecular Formula
- C24H33NO5
- Molecular Weight
- 415.5300
- Inchikey
- SKHHEQWFHJZHLK-AMJQQQQASA-N
- Inchi
- InChI=1S/C24H33NO5/c1-13-11-23-9-6-16(13)10-17(23)24-8-5-7-22(4,21(28)25-12-24)19(24)18(29-14(2)26)20(23)30-15(3)27/h12,16-21,28H,1,5-11H2,2-4H3/t16-,17+,18-,19+,20+,21+,22+,23+,24+/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1[C@@H]2[C@]3(CCC[C@@]2(C=N[C@@H]3O)[C@@H]4C[C@@H]5CC[C@@]4([C@@H]1OC(=O)C)CC5=C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.4216
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Spiratine B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Spiratine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Spiratine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
机检修仙菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JI JIAN XIU XIAN JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Acute Spiraea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
机检修仙菊JI JIAN XIU XIAN JUAcute Spiraea
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044563
Tcmid
20185
Pub Chem
10645523
Tcmbank
TCMBANKIN050362
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H33NO5/c1-13-11-23-9-6-16(13)10-17(23)24-8-5-7-22(4,21(28)25-12-24)19(24)18(29-14(2)26)20(23)30-15(3)27/h12,16-21,28H,1,5-11H2,2-4H3/t16-,17+,18-,19+,20+,21+,22+,23+,24+/m0/s1
Mol Wt
415.5300000000003
Mol Log P
3.421600000000002
In Ch Ikey
SKHHEQWFHJZHLK-AMJQQQQASA-N
Tcm Name
机检修仙菊
Tcm Name2
JI JIAN XIU XIAN JU
Mol2 Path
/TCM_database/2007_3d_all/20201.mol2
Reference
3045
Num Hdonors
1
Tcm Name En
Acute Spiraea
Drug Likeness
0.552
Num Hacceptors
6
Isomeric Smiles
CC(=O)O[C@H]1[C@@H]2[C@]3(CCC[C@@]2(C=N[C@@H]3O)[C@@H]4C[C@@H]5CC[C@@]4([C@@H]1OC(=O)C)CC5=C)C
Canonical Smiles
CC(=O)OC1C2C3(CCCC2(C=NC3O)C4CC5CCC4(C1OC(=O)C)CC5=C)C
Molecular Formula
C24H33NO5
Num Rotatable Bonds
2