ITCMDBv1
IngredientID 14096

Cerebroside b

C41H77NO9

Back to Browse

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: 2Ingredient: 1Links: 2
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14096
Core Entity Id
18836
Source Entity Count
1
Preferred Name
Cerebroside b
Name En
Pubchem Id
11498616
Smiles Canonical
CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=C(C)CCCCCCCCC)O)O
Molecular Formula
C41H77NO9
Molecular Weight
728.0650
Inchikey
YBSQGNFRWZKFMJ-FRJHFHMPSA-N
Inchi
InChI=1S/C41H77NO9/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-35(45)40(49)42-33(31-50-41-39(48)38(47)37(46)36(30-43)51-41)34(44)28-25-21-23-27-32(3)26-22-19-17-11-9-7-5-2/h25,27-28,33-39,41,43-48H,4-24,26,29-31H2,1-3H3,(H,42,49)/b28-25+,32-27+/t33-,34+,35+,36+,37+,38-,39+,41+/m0/s1
Isomeric Smiles
CCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CC/C=C(\C)/CCCCCCCCC)O)O
Cas Id
Ob Score
Mol Logp
6.5241
Num H Donors
7
Num H Acceptors
9
Num Rotatable Bonds
32
Drug Likeness
0.0300
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Cerebroside B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cerebroside B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cerebroside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cerebroside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cerebroside b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
爱丽思多孔菌
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AI LI SI DUO KONG JUN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ellisi Porous Agaric*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide
Role
alias
Source
HERB_v2
Preferred
No
Name
88642-46-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
88642-46-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:172811
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:172811
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL538217
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL538217
Role
alias
Source
HERB_v2
Preferred
No
Name
CerebrosideB
Role
alias
Source
itcmdb_public
Preferred
No
Name
CerebrosideB
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201104435
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201104435
Role
alias
Source
HERB_v2
Preferred
No
Name
GLXC-18815
Role
alias
Source
HERB_v2
Preferred
No
Name
GLXC-18815
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3570
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3570
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL161980
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL161980
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

爱丽思多孔菌AI LI SI DUO KONG JUNEllisi Porous Agaric*(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide88642-46-0CHEBI:172811CHEMBL538217CerebrosideBDTXSID201104435GLXC-18815HY-N3570SCHEMBL161980

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN020144
Tcmid
3421
Sym Map
SMIT22879
Pub Chem
1149861654499964
Tcmbank
TCMBANKIN035230TCMBANKIN061047
Itcmdb Generated
ITX-INGREDIENT-0E4C9ACCA032ITX-INGREDIENT-5C72E8BA0E56

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C41H77NO9/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-35(45)40(49)42-33(31-50-41-39(48)38(47)37(46)36(30-43)51-41)34(44)28-25-21-23-27-32(3)26-22-19-17-11-9-7-5-2/h25,27-28,33-39,41,43-48H,4-24,26,29-31H2,1-3H3,(H,42,49)/b28-25+,32-27+/t33-,34+,35+,36+,37+,38-,39+,41+/m0/s1
Mol Wt
728.0649999999996
Smiles
CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=C(C)CCCCCCCCC)O)O
Mol Log P
6.52410000000001
Version
v2
In Ch Ikey
YBSQGNFRWZKFMJ-FRJHFHMPSA-N
Suppress
0
Tcm Name
爱丽思多孔菌
Tcm Name2
AI LI SI DUO KONG JUN
Mol2 Path
/TCM_database/2007_3d_all/03421.mol2
Reference
2435
Num Hdonors
7
Tcm Name En
Ellisi Porous Agaric*
Drug Likeness
0.03
Num Hacceptors
9
Isomeric Smiles
CCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CC/C=C(\C)/CCCCCCCCC)O)O
Canonical Smiles
CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=C(C)CCCCCCCCC)O)O
Herb Alias Names
88642-46-0(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamideCerebrosideBSCHEMBL161980CHEMBL538217CHEBI:172811DTXSID201104435GLXC-18815HY-N3570
Molecular Weight
728.1 g/mol
Molecular Formula
C41H77NO9
Molecular Formula
C41H77NO9
Num Rotatable Bonds
32