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
- 10120
- Core Entity Id
- 14412
- Source Entity Count
- 1
- Preferred Name
- Alliumoside a
- Name En
- Pubchem Id
- 73157059
- Smiles Canonical
- COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
- Molecular Formula
- C22H22O12
- Molecular Weight
- 478.4060
- Inchikey
- VTDBDVABTGGRMO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H22O12/c1-31-12-4-8(21-19(29)17(27)15-10(25)5-9(24)6-13(15)32-21)2-3-11(12)33-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3
- Isomeric Smiles
- COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.2359
- Num H Donors
- 7
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alliumoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alliumoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alliumoside a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015206
Tcmid
925
Pub Chem
73157059
Tcmbank
TCMBANKIN016728
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H22O12/c1-31-12-4-8(21-19(29)17(27)15-10(25)5-9(24)6-13(15)32-21)2-3-11(12)33-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3
Mol Wt
478.4060000000001
Smiles
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
Mol Log P
-0.2359000000000007
In Ch Ikey
VTDBDVABTGGRMO-UHFFFAOYSA-N
Num Hdonors
7
Drug Likeness
0.254
Num Hacceptors
12
Isomeric Smiles
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
Canonical Smiles
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
Molecular Weight
478.4 g/mol
Molecular Formula
C22H22O12
Molecular Formula
C22H22O12
Num Rotatable Bonds
5