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
- 33732
- Core Entity Id
- 40690
- Source Entity Count
- 1
- Preferred Name
- Spirafine ii
- Name En
- Pubchem Id
- 5321453
- Smiles Canonical
- CC1=CC23CC(=O)C4C5(CCCC46C2CC1CC3C6N(C5)CCO)C
- Molecular Formula
- C22H31NO2
- Molecular Weight
- 341.4950
- Inchikey
- WPALKPOGFCZSHT-CPKPGDBASA-N
- Inchi
- InChI=1S/C22H31NO2/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/h10,14-15,17-19,24H,3-9,11-12H2,1-2H3/t14?,15?,17?,18?,19?,20-,21?,22?/m0/s1
- Isomeric Smiles
- CC1=CC23CC(=O)C4[C@]5(CCCC46C2CC1CC3C6N(C5)CCO)C
- Cas Id
- Ob Score
- Mol Logp
- 3.0308
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Spirafine II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Spirafine II
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Spirafine ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Spirafine ii
Role
preferred
Source
itcmdb_public
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
HBIN044539
Tcmid
20165
Pub Chem
5321453
Tcmbank
TCMBANKIN042348
Etcm Ingredient
Spirafine II
Itcmdb Generated
ITX-INGREDIENT-9E620263ABAD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H31NO2/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/h10,14-15,17-19,24H,3-9,11-12H2,1-2H3/t14?,15?,17?,18?,19?,20-,21?,22?/m0/s1
Mol Wt
341.4950000000001
Mol Log P
3.030800000000002
In Ch Ikey
WPALKPOGFCZSHT-CPKPGDBASA-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/20181.mol2
Reference
2198
Num Hdonors
1
Tcm Name En
Smallleaf Fritsch Spiraea*
Drug Likeness
0.785
Num Hacceptors
3
Isomeric Smiles
CC1=CC23CC(=O)C4[C@]5(CCCC46C2CC1CC3C6N(C5)CCO)C
Canonical Smiles
CC1=CC23CC(=O)C4C5(CCCC46C2CC1CC3C6N(C5)CCO)C
Molecular Weight
341.240
Molecular Formula
C22H31NO2
Molecular Formula
C22H31NO2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.429
Quantitative Estimate Of Drug Likeness（Qed）
0.785