Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33582
- Core Entity Id
- 40520
- Source Entity Count
- 1
- Preferred Name
- Sonchuside a
- Name En
- Pubchem Id
- 101702520
- Smiles Canonical
- CC1C2CCC(=CCC(C(=CC2OC1=O)C)OC3C(C(C(C(O3)CO)O)O)O)C
- Molecular Formula
- C21H32O8
- Molecular Weight
- 412.4790
- Inchikey
- OWPORVMZZJAHEF-BJCRYQPISA-N
- Inchi
- InChI=1S/C21H32O8/c1-10-4-6-13-12(3)20(26)27-15(13)8-11(2)14(7-5-10)28-21-19(25)18(24)17(23)16(9-22)29-21/h5,8,12-19,21-25H,4,6-7,9H2,1-3H3/b10-5+,11-8+/t12-,13+,14-,15+,16+,17+,18-,19+,21+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]2CC/C(=C/C[C@@H](/C(=C/[C@H]2OC1=O)/C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C
- Cas Id
- Ob Score
- Mol Logp
- 0.4257
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sonchuside A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Sonchuside A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sonchuside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sonchuside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sonchuside a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044329
Tcmid
20057
Sym Map
SMIT26867
Pub Chem
101702520
Tcmbank
TCMBANKIN043337
Itcmdb Generated
ITX-INGREDIENT-DC7FAE0FD2B4
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H32O8/c1-10-4-6-13-12(3)20(26)27-15(13)8-11(2)14(7-5-10)28-21-19(25)18(24)17(23)16(9-22)29-21/h5,8,12-19,21-25H,4,6-7,9H2,1-3H3/b10-5+,11-8+/t12-,13+,14-,15+,16+,17+,18-,19+,21+/m0/s1
Mol Wt
412.4790000000001
Smiles
CC1C2CCC(=CCC(C(=CC2OC1=O)C)OC3C(C(C(C(O3)CO)O)O)O)C
Mol Log P
0.4257000000000001
Version
v2
In Ch Ikey
OWPORVMZZJAHEF-BJCRYQPISA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/20073.mol2
Reference
5357
Num Hdonors
4
Drug Likeness
0.388
Num Hacceptors
8
Isomeric Smiles
C[C@H]1[C@H]2CC/C(=C/C[C@@H](/C(=C/[C@H]2OC1=O)/C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C
Canonical Smiles
CC1C2CCC(=CCC(C(=CC2OC1=O)C)OC3C(C(C(C(O3)CO)O)O)O)C
Molecular Weight
412.5 g/mol
Molecular Formula
C21H32O8
Molecular Formula
C21H32O8
Num Rotatable Bonds
3