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
- 26382
- Core Entity Id
- 32515
- Source Entity Count
- 1
- Preferred Name
- Methyl syramuraldehydate
- Name En
- Pubchem Id
- 5319775
- Smiles Canonical
- CC1C(C(C(=CO1)C(=O)O)CC(=O)OC)C=O
- Molecular Formula
- C11H14O6
- Molecular Weight
- 242.2270
- Inchikey
- JFWVMXPACNWBCB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H14O6/c1-6-8(4-12)7(3-10(13)16-2)9(5-17-6)11(14)15/h4-8H,3H2,1-2H3,(H,14,15)
- Isomeric Smiles
- CC1C(C(C(=CO1)C(=O)O)CC(=O)OC)C=O
- Cas Id
- Ob Score
- Mol Logp
- 0.3680
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl syramuraldehydate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl syramuraldehydate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl syramuraldehydate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
methyl syramuraldehydate
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035428
Npass
NPC226807
Tcmid
14725
Pub Chem
5319775
Tcmbank
TCMBANKIN008263
Etcm Ingredient
Methyl syramuraldehydate
Itcmdb Generated
ITX-INGREDIENT-B8F0C7AD4DB2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C11H14O6/c1-6-8(4-12)7(3-10(13)16-2)9(5-17-6)11(14)15/h4-8H,3H2,1-2H3,(H,14,15)
Mol Wt
242.227
Smiles
CC1C(C(C(=CO1)C(=O)O)CC(=O)OC)C=O
Mol Log P
0.3679999999999998
In Ch Ikey
JFWVMXPACNWBCB-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.565
Num Hacceptors
5
Isomeric Smiles
CC1C(C(C(=CO1)C(=O)O)CC(=O)OC)C=O
Canonical Smiles
CC1C(C(C(=CO1)C(=O)O)CC(=O)OC)C=O
Molecular Weight
242.080
Molecular Formula
C11H14O6
Molecular Formula
C11H14O6
Molecular Formula
C11H14O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.057
Quantitative Estimate Of Drug Likeness（Qed）
0.565