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
- 33736
- Core Entity Id
- 40695
- Source Entity Count
- 1
- Preferred Name
- Spirafine v
- Name En
- Pubchem Id
- 6326077
- Smiles Canonical
- CC12CCCC34C1C(=O)CC56C3CC(CC5C4N7C2OCC7)C(C6)(C)O
- Molecular Formula
- C22H31NO3
- Molecular Weight
- 357.4940
- Inchikey
- ADWWSTLDHHDKTM-CTMQCREESA-N
- Inchi
- InChI=1S/C22H31NO3/c1-19-4-3-5-22-15-9-12-8-13(17(22)23-6-7-26-18(19)23)21(15,11-20(12,2)25)10-14(24)16(19)22/h12-13,15-18,25H,3-11H2,1-2H3/t12?,13?,15?,16?,17?,18?,19-,20+,21?,22?/m1/s1
- Isomeric Smiles
- C[C@@]12CCCC34C1C(=O)CC56C3CC(CC5C4N7C2OCC7)[C@@](C6)(C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5896
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Spirafine V
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Spirafine V
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Spirafine v
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Spirafine v
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
HBIN044543
Tcmid
20169
Pub Chem
6326077
Tcmbank
TCMBANKIN045374
Etcm Ingredient
Spirafine V
Itcmdb Generated
ITX-INGREDIENT-99976C7F3F96
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H31NO3/c1-19-4-3-5-22-15-9-12-8-13(17(22)23-6-7-26-18(19)23)21(15,11-20(12,2)25)10-14(24)16(19)22/h12-13,15-18,25H,3-11H2,1-2H3/t12?,13?,15?,16?,17?,18?,19-,20+,21?,22?/m1/s1
Mol Wt
357.4940000000002
Mol Log P
2.589600000000001
In Ch Ikey
ADWWSTLDHHDKTM-CTMQCREESA-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/20185.mol2
Reference
2198
Num Hdonors
1
Tcm Name En
Smallleaf Fritsch Spiraea*
Drug Likeness
0.724
Num Hacceptors
4
Isomeric Smiles
C[C@@]12CCCC34C1C(=O)CC56C3CC(CC5C4N7C2OCC7)[C@@](C6)(C)O
Canonical Smiles
CC12CCCC34C1C(=O)CC56C3CC(CC5C4N7C2OCC7)C(C6)(C)O
Molecular Weight
357.230
Molecular Formula
C22H31NO3
Molecular Formula
C22H31NO3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.701
Quantitative Estimate Of Drug Likeness（Qed）
0.724