Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34295
- Core Entity Id
- 41314
- Source Entity Count
- 1
- Preferred Name
- Symplocoside
- Name En
- Pubchem Id
- 44257110
- Smiles Canonical
- COC1=C(C=CC(=C1)C2C(CC3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
- Molecular Formula
- C22H26O11
- Molecular Weight
- 466.4390
- Inchikey
- NSWUFLQDWPOETD-HZZMKQCQSA-N
- Inchi
- InChI=1S/C22H26O11/c1-30-16-4-9(2-3-12(16)24)21-14(26)7-11-13(25)5-10(6-15(11)32-21)31-22-20(29)19(28)18(27)17(8-23)33-22/h2-6,14,17-29H,7-8H2,1H3/t14-,17?,18-,19+,20?,21-,22-/m1/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)[C@@H]2[C@@H](CC3=C(C=C(C=C3O2)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.6778
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Symplocoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Symplocoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Symplocoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
symplocoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,4S,5S)-2-[[(2R,3R)-3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,4S,5S)-2-[[(2R,3R)-3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:185880
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:185880
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12020110
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12020110
Role
alias
Source
itcmdb_public
Preferred
No
Name
symplososide
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,4S,5S)-2-[[(2R,3R)-3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triolCHEBI:185880LMPK12020110symplososide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045231HBIN045239
Npass
NPC253011
Tcmid
2053136065
Sym Map
SMIT26984
Pub Chem
44257110
Tcmbank
TCMBANKIN031788TCMBANKIN061605
Itcmdb Generated
ITX-INGREDIENT-48789F45D1C9
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H26O11/c1-30-16-4-9(2-3-12(16)24)21-14(26)7-11-13(25)5-10(6-15(11)32-21)31-22-20(29)19(28)18(27)17(8-23)33-22/h2-6,14,17-29H,7-8H2,1H3/t14-,17?,18-,19+,20?,21-,22-/m1/s1
Mol Wt
466.4390000000001
Smiles
COC1=C(C=CC(=C1)C2C(CC3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
Mol Log P
-0.6778000000000008
Version
v2
In Ch Ikey
NSWUFLQDWPOETD-HZZMKQCQSA-N
Suppress
0
Num Hdonors
7
Drug Likeness
0.297
Num Hacceptors
11
Isomeric Smiles
COC1=C(C=CC(=C1)[C@@H]2[C@@H](CC3=C(C=C(C=C3O2)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O)O
Canonical Smiles
COC1=C(C=CC(=C1)C2C(CC3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
Herb Alias Names
CHEBI:185880LMPK12020110(2S,4S,5S)-2-[[(2R,3R)-3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Weight
466.4 g/mol
Molecular Formula
C22H26O11
Molecular Formula
C22H26O11
Num Rotatable Bonds
5