Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 9Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10057
- Core Entity Id
- 14344
- Source Entity Count
- 1
- Preferred Name
- Alginic acid
- Name En
- Pubchem Id
- 46705306
- Smiles Canonical
- CC1C(C(C(C(O1)C(=O)O)OC2C(C(C(C(O2)C(=O)O)OC)O)O)O)O
- Molecular Formula
- C14H22O12
- Molecular Weight
- 382.3180
- Inchikey
- XJKJWTWGDGIQRH-IOPJEYNBSA-N
- Inchi
- InChI=1S/C14H22O12/c1-3-4(15)5(16)9(11(24-3)13(21)22)25-14-7(18)6(17)8(23-2)10(26-14)12(19)20/h3-11,14-18H,1-2H3,(H,19,20)(H,21,22)/t3-,4+,5+,6+,7-,8-,9?,10-,11+,14+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]([C@H](C([C@@H](O1)C(=O)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)C(=O)O)OC)O)O)O)O
- Cas Id
- 9005-32-7
- Ob Score
- 11.5040
- Mol Logp
- -3.4884
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2750
- Polar Surface Area
- 192.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alginic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Alginic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alginic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alginic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alginic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alginic acid*
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,4R,5S,6S)-3-{[(2R,3S,4R,5S,6S)-6-CARBOXY-3,4-DIHYDROXY-5-METHOXYOXAN-2-YL]OXY}-4,5-DIHYDROXY-6-METHYLOXANE-2-CARBOXYLIC ACID
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2R,4R,5S,6S)-3-{[(2R,3S,4R,5S,6S)-6-CARBOXY-3,4-DIHYDROXY-5-METHOXYOXAN-2-YL]OXY}-4,5-DIHYDROXY-6-METHYLOXANE-2-CARBOXYLIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
AC-11039
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC-11039
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-11039
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-11039
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015960402
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS015960402
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS015960402
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015960402
Role
alias
Source
itcmdb_public
Preferred
No
Name
BG01094448
Role
alias
Source
SymMap_v2
Preferred
No
Name
BG01094448
Role
alias
Source
TCMBank
Preferred
No
Name
C14H22O12
Role
alias
Source
SymMap_v2
Preferred
No
Name
C14H22O12
Role
alias
Source
TCMBank
Preferred
No
Name
L932
Role
alias
Source
SymMap_v2
Preferred
No
Name
L932
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00081309
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00081309
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00081309
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00081309
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-039-144-939
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-039-144-939
Role
alias
Source
SymMap_v2
Preferred
No
Name
PD163685
Role
alias
Source
HERB_v2
Preferred
No
Name
PD163685
Role
alias
Source
itcmdb_public
Preferred
No
Name
XJKJWTWGDGIQRH-IOPJEYNBSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
XJKJWTWGDGIQRH-IOPJEYNBSA-N
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
alginic acid*(2R,4R,5S,6S)-3-{[(2R,3S,4R,5S,6S)-6-CARBOXY-3,4-DIHYDROXY-5-METHOXYOXAN-2-YL]OXY}-4,5-DIHYDROXY-6-METHYLOXANE-2-CARBOXYLIC ACIDAC-11039AKOS015960402BG01094448C14H22O12L932MFCD00081309MolPort-039-144-939PD163685XJKJWTWGDGIQRH-IOPJEYNBSA-N
Cross References
Trusted external identifiers retained for this final record.
Cas
9005-32-7
Herb
HBIN015124HBIN015125
Npass
NPC252272
Tcmid
24518
Tcmsp
MOL010579
Sym Map
SMIT00304
Tcm Id
214697040
Pub Chem
467053066850754
Tcmbank
TCMBANKIN005627TCMBANKIN014626
Etcm Ingredient
alginic acid
Itcmdb Generated
ITX-INGREDIENT-046497F600E7
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C14H22O12/c1-3-4(15)5(16)9(11(24-3)13(21)22)25-14-7(18)6(17)8(23-2)10(26-14)12(19)20/h3-11,14-18H,1-2H3,(H,19,20)(H,21,22)/t3-,4+,5+,6+,7-,8-,9?,10-,11+,14+/m0/s1
Mol Wt
382.3180000000001
Cas Id
9005-32-7
Smiles
CC1C(C(C(C(O1)C(=O)O)OC2C(C(C(C(O2)C(=O)O)OC)O)O)O)O
Mol Log P
-3.488399999999996
Version
v1,v2
In Ch Ikey
XJKJWTWGDGIQRH-IOPJEYNBSA-N
Ob Score
11.50411.5040298511.50403
Suppress
0
Num Hdonors
6
Drug Likeness
0.275
Num Hacceptors
10
Isomeric Smiles
C[C@H]1[C@H]([C@H](C([C@@H](O1)C(=O)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)C(=O)O)OC)O)O)O)O
Molecule Weight
398.36
Canonical Smiles
CC1C(C(C(C(O1)C(=O)O)OC2C(C(C(C(O2)C(=O)O)OC)O)O)O)O
Herb Alias Names
MFCD00081309AKOS015960402AC-11039PD163685
Molecular Weight
398.110
Molecular Weight
0382.32 g/mol
Molecular Formula
C14H22O13
Molecular Formula
C14H22O12
Molecular Formula
C14H22O12
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.254