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
- 33743
- Core Entity Id
- 40702
- Source Entity Count
- 1
- Preferred Name
- Spiraformin c
- Name En
- Pubchem Id
- 11350041
- Smiles Canonical
- CCCCOC(=O)CCC1=CC=C(C=C1)OC2=C(C=CC(=C2)C=CC(=O)OC)O
- Molecular Formula
- C23H26O6
- Molecular Weight
- 398.4550
- Inchikey
- ILICYNOMBXDZTR-UKTHLTGXSA-N
- Inchi
- InChI=1S/C23H26O6/c1-3-4-15-28-23(26)14-8-17-5-10-19(11-6-17)29-21-16-18(7-12-20(21)24)9-13-22(25)27-2/h5-7,9-13,16,24H,3-4,8,14-15H2,1-2H3/b13-9+
- Isomeric Smiles
- CCCCOC(=O)CCC1=CC=C(C=C1)OC2=C(C=CC(=C2)/C=C/C(=O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 4.6466
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.3560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Spiraformin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Spiraformin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Spiraformin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Spiraformin c
Role
preferred
Source
HERB_v2
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
HBIN044550
Npass
NPC77013
Tcmid
20175
Pub Chem
11350041
Tcmbank
TCMBANKIN047505
Etcm Ingredient
Spiraformin C
Itcmdb Generated
ITX-INGREDIENT-E59DFAE76A3B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H26O6/c1-3-4-15-28-23(26)14-8-17-5-10-19(11-6-17)29-21-16-18(7-12-20(21)24)9-13-22(25)27-2/h5-7,9-13,16,24H,3-4,8,14-15H2,1-2H3/b13-9+
Mol Wt
398.4550000000001
Mol Log P
4.646600000000005
In Ch Ikey
ILICYNOMBXDZTR-UKTHLTGXSA-N
Tcm Name
台湾休闲菊
Tcm Name2
TAI WAN XIU XIAN JU
Mol2 Path
/TCM_database/2007_3d_all/20191.mol2
Reference
2575
Num Hdonors
1
Tcm Name En
Taiwan Spiraea*
Drug Likeness
0.356
Num Hacceptors
6
Isomeric Smiles
CCCCOC(=O)CCC1=CC=C(C=C1)OC2=C(C=CC(=C2)/C=C/C(=O)OC)O
Canonical Smiles
CCCCOC(=O)CCC1=CC=C(C=C1)OC2=C(C=CC(=C2)C=CC(=O)OC)O
Molecular Weight
398.170
Molecular Weight
398.4 g/mol
Molecular Formula
C23H26O6
Molecular Formula
C23H26O6
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.801
Quantitative Estimate Of Drug Likeness（Qed）
0.356