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
- 33742
- Core Entity Id
- 40701
- Source Entity Count
- 1
- Preferred Name
- Spiraformin b
- Name En
- Pubchem Id
- 11451529
- Smiles Canonical
- CCOC(=O)CCC1=CC=C(C=C1)OC2=C(C=CC(=C2)C=CC(=O)OC)O
- Molecular Formula
- C21H22O6
- Molecular Weight
- 370.4010
- Inchikey
- RPIFZBLUZMLYHZ-XYOKQWHBSA-N
- Inchi
- InChI=1S/C21H22O6/c1-3-26-21(24)13-7-15-4-9-17(10-5-15)27-19-14-16(6-11-18(19)22)8-12-20(23)25-2/h4-6,8-12,14,22H,3,7,13H2,1-2H3/b12-8+
- Isomeric Smiles
- CCOC(=O)CCC1=CC=C(C=C1)OC2=C(C=CC(=C2)/C=C/C(=O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 3.8664
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.5610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Spiraformin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Spiraformin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Spiraformin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
spiraformin b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044549
Npass
NPC124098
Tcmid
20174
Pub Chem
11451529
Tcmbank
TCMBANKIN048362
Etcm Ingredient
Spiraformin B
Itcmdb Generated
ITX-INGREDIENT-C9C7512931DC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H22O6/c1-3-26-21(24)13-7-15-4-9-17(10-5-15)27-19-14-16(6-11-18(19)22)8-12-20(23)25-2/h4-6,8-12,14,22H,3,7,13H2,1-2H3/b12-8+
Mol Wt
370.4010000000001
Smiles
CCOC(=O)CCC1=CC=C(C=C1)OC2=C(C=CC(=C2)C=CC(=O)OC)O
Mol Log P
3.866400000000004
In Ch Ikey
RPIFZBLUZMLYHZ-XYOKQWHBSA-N
Mol2 Path
/TCM_database/2007_3d_all/20190.mol2
Reference
2575
Num Hdonors
1
Drug Likeness
0.561
Num Hacceptors
6
Isomeric Smiles
CCOC(=O)CCC1=CC=C(C=C1)OC2=C(C=CC(=C2)/C=C/C(=O)OC)O
Canonical Smiles
CCOC(=O)CCC1=CC=C(C=C1)OC2=C(C=CC(=C2)C=CC(=O)OC)O
Molecular Weight
370.140
Molecular Weight
370.4 g/mol
Molecular Formula
C21H22O6
Molecular Formula
C21H22O6
Molecular Formula
C21H22O6
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.828
Quantitative Estimate Of Drug Likeness（Qed）
0.561