Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10985
- Core Entity Id
- 15375
- Source Entity Count
- 1
- Preferred Name
- Anticancer ceramide pmv70p691-009
- Name En
- Pubchem Id
- 11765141
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C(CCCCC=CCCCCCCCC)O)O)O
- Molecular Formula
- C42H83NO5
- Molecular Weight
- 682.1280
- Inchikey
- NDAGVZHFRAVTBZ-VYECVMTFSA-N
- Inchi
- InChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h25,27,38-41,44-47H,3-24,26,28-37H2,1-2H3,(H,43,48)/b27-25+/t38-,39+,40+,41-/m0/s1
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCC/C=C/CCCCCCCC)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 10.6254
- Num H Donors
- 5
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 38
- Drug Likeness
- 0.0330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Anticancer Ceramide PMV70P691-009
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Anticancer ceramide pmv70p691-009
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Anticancer ceramide pmv70p691-009
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
费城酸浆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FEI CHENG SUAN JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Philadelphia Groundcherry*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-9-en-2-yl]tetracosanamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-9-en-2-yl]tetracosanamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S,4R,9E)-1,3,4-trihydroxyl-2-[(2'R)-2'-hydroxytetracosanoylamino]-9-octadecene
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S,4R,9E)-1,3,4-trihydroxyl-2-[(2'R)-2'-hydroxytetracosanoylamino]-9-octadecene
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69540
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69540
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27137880
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27137880
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
费城酸浆FEI CHENG SUAN JIANGPhiladelphia Groundcherry*(2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-9-en-2-yl]tetracosanamide(2S,3S,4R,9E)-1,3,4-trihydroxyl-2-[(2'R)-2'-hydroxytetracosanoylamino]-9-octadeceneCHEBI:69540Q27137880
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016316
Npass
NPC71633
Tcmid
1391
Pub Chem
11765141
Tcmbank
TCMBANKIN043292
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h25,27,38-41,44-47H,3-24,26,28-37H2,1-2H3,(H,43,48)/b27-25+/t38-,39+,40+,41-/m0/s1
Mol Wt
682.128
Mol Log P
10.62539999999999
In Ch Ikey
NDAGVZHFRAVTBZ-VYECVMTFSA-N
Tcm Name
费城酸浆
Tcm Name2
FEI CHENG SUAN JIANG
Mol2 Path
/TCM_database/2007_3d_all/01391.mol2
Reference
5038
Num Hdonors
5
Tcm Name En
Philadelphia Groundcherry*
Drug Likeness
0.033
Num Hacceptors
5
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCC/C=C/CCCCCCCC)O)O)O
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C(CCCCC=CCCCCCCCC)O)O)O
Herb Alias Names
(2S,3S,4R,9E)-1,3,4-trihydroxyl-2-[(2'R)-2'-hydroxytetracosanoylamino]-9-octadeceneCHEBI:69540(2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-9-en-2-yl]tetracosanamideQ27137880
Molecular Formula
C42H83NO5
Num Rotatable Bonds
38