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
- 33734
- Core Entity Id
- 40693
- Source Entity Count
- 1
- Preferred Name
- Spirafine iii a
- Name En
- Pubchem Id
- 5321455
- Smiles Canonical
- CC12CCCC34C1C(CC56C3CC(CC5C4N(C2)CCO)C(=C)C6)O
- Molecular Formula
- C22H33NO2
- Molecular Weight
- 343.5110
- Inchikey
- IVXDWKJQHFOUFN-LCMICJCXSA-N
- Inchi
- InChI=1S/C22H33NO2/c1-13-10-21-11-16(25)18-20(2)4-3-5-22(18)17(21)9-14(13)8-15(21)19(22)23(12-20)6-7-24/h14-19,24-25H,1,3-12H2,2H3/t14?,15?,16-,17?,18?,19?,20-,21?,22?/m0/s1
- Isomeric Smiles
- C[C@@]12CCCC34C1[C@H](CC56C3CC(CC5C4N(C2)CCO)C(=C)C6)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8226
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Spirafine III A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Spirafine III A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Spirafine iii a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Spirafine iii a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
小叶华杯休闲菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO YE HUA BEI XIU XIAN JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Smallleaf Fritsch Spiraea*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
小叶华杯休闲菊XIAO YE HUA BEI XIU XIAN JUSmallleaf Fritsch Spiraea*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044541
Tcmid
20167
Pub Chem
5321455
Tcmbank
TCMBANKIN038944
Etcm Ingredient
Spirafine III A
Itcmdb Generated
ITX-INGREDIENT-24E64700B77B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H33NO2/c1-13-10-21-11-16(25)18-20(2)4-3-5-22(18)17(21)9-14(13)8-15(21)19(22)23(12-20)6-7-24/h14-19,24-25H,1,3-12H2,2H3/t14?,15?,16-,17?,18?,19?,20-,21?,22?/m0/s1
Mol Wt
343.5110000000001
Mol Log P
2.822600000000002
In Ch Ikey
IVXDWKJQHFOUFN-LCMICJCXSA-N
Tcm Name
小叶华杯休闲菊
Tcm Name2
XIAO YE HUA BEI XIU XIAN JU
Mol2 Path
/TCM_database/2007_3d_all/20183.mol2
Reference
2198
Num Hdonors
2
Tcm Name En
Smallleaf Fritsch Spiraea*
Drug Likeness
0.758
Num Hacceptors
3
Isomeric Smiles
C[C@@]12CCCC34C1[C@H](CC56C3CC(CC5C4N(C2)CCO)C(=C)C6)O
Canonical Smiles
CC12CCCC34C1C(CC56C3CC(CC5C4N(C2)CCO)C(=C)C6)O
Molecular Weight
343.250
Molecular Formula
C22H33NO2
Molecular Formula
C22H33NO2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.302
Quantitative Estimate Of Drug Likeness（Qed）
0.758