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: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36211
- Core Entity Id
- 43441
- Source Entity Count
- 1
- Preferred Name
- Urtica ceramide
- Name En
- Pubchem Id
- 102397302
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C(CCCC=CCCCCCCCCC)O)O)O
- Molecular Formula
- C40H79NO5
- Molecular Weight
- 654.0740
- Inchikey
- SUIXAFDIHPOBSV-PYXBADNRSA-N
- Inchi
- InChI=1S/C40H79NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-38(44)40(46)41-36(35-42)39(45)37(43)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h25,27,36-39,42-45H,3-24,26,28-35H2,1-2H3,(H,41,46)/b27-25+/t36-,37+,38+,39-/m0/s1
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H]([C@@H](CCC/C=C/CCCCCCCCC)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 9.8452
- Num H Donors
- 5
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 36
- Drug Likeness
- 0.0340
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Urtica ceramide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Urtica ceramide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Urtica ceramide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
urtica ceramide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R)-2-hydroxy-N-((E,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl)docosanamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]docosanamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-N-((1S,2S,3R,7E)-2,3-Dihydroxy-1-(hydroxymethyl)-7-heptadecen-1-yl)-2-hydroxydocosanamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-N-((1S,2S,3R,7E)-2,3-Dihydroxy-1-(hydroxymethyl)-7-heptadecen-1-yl)-2-hydroxydocosanamide
Role
alias
Source
HERB_v2
Preferred
No
Name
295802-99-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
295802-99-2
Role
alias
Source
HERB_v2
Preferred
No
Name
8A3HHO2AP8
Role
alias
Source
HERB_v2
Preferred
No
Name
8A3HHO2AP8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Docosanamide, N-((1S,2S,3R,7E)-2,3-dihydroxy-1-(hydroxymethyl)-7-heptadecen-1-yl)-2-hydroxy-, (2R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Docosanamide, N-((1S,2S,3R,7E)-2,3-dihydroxy-1-(hydroxymethyl)-7-heptadecen-1-yl)-2-hydroxy-, (2R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Gynuramide IV
Role
alias
Source
HERB_v2
Preferred
No
Name
Gynuramide IV
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-8A3HHO2AP8
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-8A3HHO2AP8
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R)-2-hydroxy-N-((E,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl)docosanamide(2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]docosanamide(2R)-N-((1S,2S,3R,7E)-2,3-Dihydroxy-1-(hydroxymethyl)-7-heptadecen-1-yl)-2-hydroxydocosanamide295802-99-28A3HHO2AP8Docosanamide, N-((1S,2S,3R,7E)-2,3-dihydroxy-1-(hydroxymethyl)-7-heptadecen-1-yl)-2-hydroxy-, (2R)-Gynuramide IVUNII-8A3HHO2AP8
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047623
Tcmid
22257
Pub Chem
102397302
Tcmbank
TCMBANKIN047759
Etcm Ingredient
Urtica ceramide
Itcmdb Generated
ITX-INGREDIENT-344273C8A6A3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H79NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-38(44)40(46)41-36(35-42)39(45)37(43)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h25,27,36-39,42-45H,3-24,26,28-35H2,1-2H3,(H,41,46)/b27-25+/t36-,37+,38+,39-/m0/s1
Mol Wt
654.0740000000001
Smiles
CCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C(CCCC=CCCCCCCCCC)O)O)O
Mol Log P
9.845199999999997
In Ch Ikey
SUIXAFDIHPOBSV-PYXBADNRSA-N
Mol2 Path
/TCM_database/2007_3d_all/22273.mol2
Reference
4471
Num Hdonors
5
Drug Likeness
0.034
Num Hacceptors
5
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H]([C@@H](CCC/C=C/CCCCCCCCC)O)O)O
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C(CCCC=CCCCCCCCCC)O)O)O
Herb Alias Names
Gynuramide IV8A3HHO2AP8UNII-8A3HHO2AP8(2R)-N-((1S,2S,3R,7E)-2,3-Dihydroxy-1-(hydroxymethyl)-7-heptadecen-1-yl)-2-hydroxydocosanamide295802-99-2Docosanamide, N-((1S,2S,3R,7E)-2,3-dihydroxy-1-(hydroxymethyl)-7-heptadecen-1-yl)-2-hydroxy-, (2R)-(2R)-2-hydroxy-N-((E,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl)docosanamide(2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]docosanamide
Molecular Weight
653.600
Molecular Formula
C40H79NO5
Molecular Formula
C40H79NO5
Molecular Formula
C40H79NO5
Num Rotatable Bonds
36
Fda Maximum Daily Dose (Fdamdd)
0.007
Quantitative Estimate Of Drug Likeness（Qed）
0.034