Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30424
- Core Entity Id
- 37003
- Source Entity Count
- 1
- Preferred Name
- Polysaccharides
- Name En
- Pubchem Id
- 195670
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)CO)OCC4C(C(C(C(O4)O)O)O)O)NC(=O)C)O)OC(=O)C)OC5C(C(C(C(O5)C(=O)O)O)O)O
- Molecular Formula
- C34H55NO27
- Molecular Weight
- 909.7940
- Inchikey
- XKFBVTGNPULLMG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C34H55NO27/c1-7-24(59-33-22(48)18(44)19(45)28(62-33)29(50)51)27(55-9(3)39)23(49)34(54-7)61-26-13(35-8(2)38)31(53-6-12-15(41)16(42)20(46)30(52)56-12)58-11(5-37)25(26)60-32-21(47)17(43)14(40)10(4-36)57-32/h7,10-28,30-34,36-37,40-49,52H,4-6H2,1-3H3,(H,35,38)(H,50,51)
- Isomeric Smiles
- CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)CO)OCC4C(C(C(C(O4)O)O)O)O)NC(=O)C)O)OC(=O)C)OC5C(C(C(C(O5)C(=O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -10.0901
- Num H Donors
- 15
- Num H Acceptors
- 26
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.0720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Polysaccharides
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Polysaccharides
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Polysaccharides
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Polysaccharides
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
polysaccharides
Role
preferred
Source
TCMBank
Preferred
Yes
Name
130815-82-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
130815-82-6
Role
alias
Source
HERB_v2
Preferred
No
Name
6-[6-[5-acetamido-2-(hydroxymethyl)-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4-acetyloxy-5-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-[6-[5-acetamido-2-(hydroxymethyl)-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4-acetyloxy-5-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90926922
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90926922
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexopyranosyl-(1->4)-[hexopyranuronosyl-(1->4)-3-O-acetyl-6-deoxyhexopyranosyl-(1->3)]-2-deoxy-2-[(1-hydroxyethylidene)amino]hexopyranosyl-(1->6)hexopyranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexopyranosyl-(1->4)-[hexopyranuronosyl-(1->4)-3-O-acetyl-6-deoxyhexopyranosyl-(1->3)]-2-deoxy-2-[(1-hydroxyethylidene)amino]hexopyranosyl-(1->6)hexopyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
K87 Capsular antigen
Role
alias
Source
HERB_v2
Preferred
No
Name
K87 Capsular antigen
Role
alias
Source
itcmdb_public
Preferred
No
Name
XKFBVTGNPULLMG-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
XKFBVTGNPULLMG-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
130815-82-66-[6-[5-acetamido-2-(hydroxymethyl)-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4-acetyloxy-5-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acidDTXSID90926922Hexopyranosyl-(1->4)-[hexopyranuronosyl-(1->4)-3-O-acetyl-6-deoxyhexopyranosyl-(1->3)]-2-deoxy-2-[(1-hydroxyethylidene)amino]hexopyranosyl-(1->6)hexopyranoseK87 Capsular antigenXKFBVTGNPULLMG-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040496
Tcmid
24477
Sym Map
SMIT26219
Pub Chem
195670
Tcmbank
TCMBANKIN010625
Itcmdb Generated
ITX-INGREDIENT-5134FC52D361
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C34H55NO27/c1-7-24(59-33-22(48)18(44)19(45)28(62-33)29(50)51)27(55-9(3)39)23(49)34(54-7)61-26-13(35-8(2)38)31(53-6-12-15(41)16(42)20(46)30(52)56-12)58-11(5-37)25(26)60-32-21(47)17(43)14(40)10(4-36)57-32/h7,10-28,30-34,36-37,40-49,52H,4-6H2,1-3H3,(H,35,38)(H,50,51)
Mol Wt
909.7940000000008
Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)CO)OCC4C(C(C(C(O4)O)O)O)O)NC(=O)C)O)OC(=O)C)OC5C(C(C(C(O5)C(=O)O)O)O)O
Mol Log P
-10.09010000000002
Version
v2
In Ch Ikey
XKFBVTGNPULLMG-UHFFFAOYSA-N
Suppress
0
Num Hdonors
15
Drug Likeness
0.072
Num Hacceptors
26
Isomeric Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)CO)OCC4C(C(C(C(O4)O)O)O)O)NC(=O)C)O)OC(=O)C)OC5C(C(C(C(O5)C(=O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)CO)OCC4C(C(C(C(O4)O)O)O)O)NC(=O)C)O)OC(=O)C)OC5C(C(C(C(O5)C(=O)O)O)O)O
Herb Alias Names
130815-82-66-[6-[5-acetamido-2-(hydroxymethyl)-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4-acetyloxy-5-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acidK87 Capsular antigenDTXSID90926922XKFBVTGNPULLMG-UHFFFAOYSA-NHexopyranosyl-(1->4)-[hexopyranuronosyl-(1->4)-3-O-acetyl-6-deoxyhexopyranosyl-(1->3)]-2-deoxy-2-[(1-hydroxyethylidene)amino]hexopyranosyl-(1->6)hexopyranose
Molecular Formula
C34H55NO27
Molecular Formula
C34H55NO27
Num Rotatable Bonds
14