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
- 33741
- Core Entity Id
- 40700
- Source Entity Count
- 1
- Preferred Name
- Spiraformin a
- Name En
- Pubchem Id
- 11152473
- Smiles Canonical
- COC(=O)CCC1=CC=C(C=C1)OC2=C(C=CC(=C2)C=CC(=O)OC)O
- Molecular Formula
- C20H20O6
- Molecular Weight
- 356.3740
- Inchikey
- SVHVUJXOBGSWIX-KPKJPENVSA-N
- Inchi
- InChI=1S/C20H20O6/c1-24-19(22)11-6-14-3-8-16(9-4-14)26-18-13-15(5-10-17(18)21)7-12-20(23)25-2/h3-5,7-10,12-13,21H,6,11H2,1-2H3/b12-7+
- Isomeric Smiles
- COC(=O)CCC1=CC=C(C=C1)OC2=C(C=CC(=C2)/C=C/C(=O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 3.4763
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.6040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Spiraformin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Spiraformin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Spiraformin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Spiraformin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
台湾休闲菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAI WAN XIU XIAN JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Taiwan Spiraea*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
台湾休闲菊TAI WAN XIU XIAN JUTaiwan Spiraea*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044548
Tcmid
20173
Pub Chem
11152473
Tcmbank
TCMBANKIN038896
Etcm Ingredient
Spiraformin A
Itcmdb Generated
ITX-INGREDIENT-D6BDCC184B57
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H20O6/c1-24-19(22)11-6-14-3-8-16(9-4-14)26-18-13-15(5-10-17(18)21)7-12-20(23)25-2/h3-5,7-10,12-13,21H,6,11H2,1-2H3/b12-7+
Mol Wt
356.3740000000001
Mol Log P
3.476300000000003
In Ch Ikey
SVHVUJXOBGSWIX-KPKJPENVSA-N
Tcm Name
台湾休闲菊
Tcm Name2
TAI WAN XIU XIAN JU
Mol2 Path
/TCM_database/2007_3d_all/20189.mol2
Reference
2575
Num Hdonors
1
Tcm Name En
Taiwan Spiraea*
Drug Likeness
0.604
Num Hacceptors
6
Isomeric Smiles
COC(=O)CCC1=CC=C(C=C1)OC2=C(C=CC(=C2)/C=C/C(=O)OC)O
Canonical Smiles
COC(=O)CCC1=CC=C(C=C1)OC2=C(C=CC(=C2)C=CC(=O)OC)O
Molecular Weight
356.130
Molecular Weight
356.4 g/mol
Molecular Formula
C20H20O6
Molecular Formula
C20H20O6
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.881
Quantitative Estimate Of Drug Likeness（Qed）
0.604