Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33744
- Core Entity Id
- 40704
- Source Entity Count
- 1
- Preferred Name
- Spiraformin d
- Name En
- Pubchem Id
- 101348062
- Smiles Canonical
- COC(=O)C=CC1=CC(=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)OC3=CC=C(C=C3)CCC(=O)O
- Molecular Formula
- C25H28O11
- Molecular Weight
- 504.4880
- Inchikey
- YFJXKDCPHNPICG-ZSPSFMEXSA-N
- Inchi
- InChI=1S/C25H28O11/c1-33-21(29)11-6-15-4-9-17(35-25-24(32)23(31)22(30)19(13-26)36-25)18(12-15)34-16-7-2-14(3-8-16)5-10-20(27)28/h2-4,6-9,11-12,19,22-26,30-32H,5,10,13H2,1H3,(H,27,28)/b11-6+/t19-,22-,23+,24-,25-/m1/s1
- Isomeric Smiles
- COC(=O)/C=C/C1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC3=CC=C(C=C3)CCC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.8610
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.2290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Spiraformin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Spiraformin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Spiraformin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
spiraformin d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044551
Tcmid
20176
Pub Chem
101348062
Tcmbank
TCMBANKIN044007
Etcm Ingredient
Spiraformin D
Itcmdb Generated
ITX-INGREDIENT-A26C237E77D2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H28O11/c1-33-21(29)11-6-15-4-9-17(35-25-24(32)23(31)22(30)19(13-26)36-25)18(12-15)34-16-7-2-14(3-8-16)5-10-20(27)28/h2-4,6-9,11-12,19,22-26,30-32H,5,10,13H2,1H3,(H,27,28)/b11-6+/t19-,22-,23+,24-,25-/m1/s1
Mol Wt
504.4880000000003
Smiles
COC(=O)C=CC1=CC(=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)OC3=CC=C(C=C3)CCC(=O)O
Mol Log P
0.8609999999999998
In Ch Ikey
YFJXKDCPHNPICG-ZSPSFMEXSA-N
Mol2 Path
/TCM_database/2007_3d_all/20192.mol2
Reference
2575
Num Hdonors
5
Drug Likeness
0.229
Num Hacceptors
10
Isomeric Smiles
COC(=O)/C=C/C1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC3=CC=C(C=C3)CCC(=O)O
Canonical Smiles
COC(=O)C=CC1=CC(=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)OC3=CC=C(C=C3)CCC(=O)O
Molecular Weight
489.140
Molecular Weight
504.5 g/mol
Molecular Formula
C24H25O11-
Molecular Formula
C25H28O11
Molecular Formula
C25H28O11
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.024
Quantitative Estimate Of Drug Likeness（Qed）
0.259