ITCMDBv1
IngredientID 10986

Anticancer ceramide pmv70p691-69

C42H85NO5

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Herb: 4Ingredient: 1Target: 1Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10986
Core Entity Id
15376
Source Entity Count
1
Preferred Name
Anticancer ceramide pmv70p691-69
Name En
Pubchem Id
10212035
Smiles Canonical
CCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C(CCCCCCCCCCCCCC)O)O)O
Molecular Formula
C42H85NO5
Molecular Weight
684.1440
Inchikey
ZFUXWVVVWGWGPQ-QLLOZFISSA-N
Inchi
InChI=1S/C42H85NO5/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/h38-41,44-47H,3-37H2,1-2H3,(H,43,48)/t38-,39+,40+,41-/m0/s1
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O
Cas Id
Ob Score
Mol Logp
10.8494
Num H Donors
5
Num H Acceptors
5
Num Rotatable Bonds
39
Drug Likeness
0.0410
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Anticancer Ceramide PMV70P691-69
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Anticancer Ceramide PMV70P691-69
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Anticancer ceramide pmv70p691-69
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Anticancer ceramide pmv70p691-69
Role
preferred
Source
HERB_v2
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-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S,4R,2'R)-2-(2'-Hydroxytetracosanoylamino)-octadecane-1,3,4-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S,4R,2'R)-2-(2'-Hydroxytetracosanoylamino)-octadecane-1,3,4-triol, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
154801-30-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
154801-30-6
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2'-Hydroxytetracosanoylamino)-octadecane-1,3,4-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2'-Hydroxytetracosanoylamino)-octadecane-1,3,4-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2'-Hydroxytetracosanoylamino)-octadecane-1,3,4-triol, (2S,3S,4R,2'R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2'-Hydroxytetracosanoylamino)-octadecane-1,3,4-triol, (2S,3S,4R,2'R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Elasticamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Elasticamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-(2R-hydroxytetracosanoyl)-phytoceramide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-(2R-hydroxytetracosanoyl)-phytoceramide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetracosanamide, N-((1S,2S,3R)-2,3-dihydroxy-1-(hydroxymethyl)heptadecyl)-2-hydroxy-, (2R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetracosanamide, N-((1S,2S,3R)-2,3-dihydroxy-1-(hydroxymethyl)heptadecyl)-2-hydroxy-, (2R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
WCK3J2NNE4
Role
alias
Source
HERB_v2
Preferred
No
Name
WCK3J2NNE4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Soyasphingosine B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Soyasphingosine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
黑大豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HEI DA DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Black Soyabean
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

费城酸浆FEI CHENG SUAN JIANGPhiladelphia Groundcherry*(2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide(2S,3S,4R,2'R)-2-(2'-Hydroxytetracosanoylamino)-octadecane-1,3,4-triol(2S,3S,4R,2'R)-2-(2'-Hydroxytetracosanoylamino)-octadecane-1,3,4-triol, (+)-154801-30-62-(2'-Hydroxytetracosanoylamino)-octadecane-1,3,4-triol2-(2'-Hydroxytetracosanoylamino)-octadecane-1,3,4-triol, (2S,3S,4R,2'R)-ElasticamideN-(2R-hydroxytetracosanoyl)-phytoceramideTetracosanamide, N-((1S,2S,3R)-2,3-dihydroxy-1-(hydroxymethyl)heptadecyl)-2-hydroxy-, (2R)-WCK3J2NNE4Soyasphingosine B黑大豆HEI DA DOUBlack Soyabean

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN016317HBIN044454
Tcmid
139220115
Pub Chem
1021203594840648
Tcmbank
TCMBANKIN031728TCMBANKIN061126TCMBANKIN030832
Etcm Ingredient
Anticancer Ceramide PMV70P691-69Soyasphingosine B
Itcmdb Generated
ITX-INGREDIENT-E60636AFA41AITX-INGREDIENT-FFB97E392FA2ITX-INGREDIENT-58561426ED80ITX-INGREDIENT-920BB60B5F28

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C42H85NO5/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/h38-41,44-47H,3-37H2,1-2H3,(H,43,48)/t38-,39+,40+,41-/m0/s1
Mol Wt
684.144
Smiles
CCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C(CCCCCCCCCCCCCC)O)O)O
Mol Log P
10.84939999999999
In Ch Ikey
ZFUXWVVVWGWGPQ-QLLOZFISSA-N
Tcm Name
费城酸浆
Tcm Name2
FEI CHENG SUAN JIANG
Mol2 Path
/TCM_database/2007_3d_all/01392.mol2
Reference
5038
Num Hdonors
5
Tcm Name En
Philadelphia Groundcherry*
Drug Likeness
0.041
Num Hacceptors
5
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C(CCCCCCCCCCCCCC)O)O)O
Herb Alias Names
Elasticamide154801-30-62-(2'-Hydroxytetracosanoylamino)-octadecane-1,3,4-triolN-(2R-hydroxytetracosanoyl)-phytoceramideWCK3J2NNE4(2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide(2S,3S,4R,2'R)-2-(2'-Hydroxytetracosanoylamino)-octadecane-1,3,4-triol2-(2'-Hydroxytetracosanoylamino)-octadecane-1,3,4-triol, (2S,3S,4R,2'R)-(2S,3S,4R,2'R)-2-(2'-Hydroxytetracosanoylamino)-octadecane-1,3,4-triol, (+)-Tetracosanamide, N-((1S,2S,3R)-2,3-dihydroxy-1-(hydroxymethyl)heptadecyl)-2-hydroxy-, (2R)-
Molecular Weight
683.640
Molecular Formula
C42H85NO5
Molecular Formula
C42H85NO5
Molecular Formula
C42H85NO5
Num Rotatable Bonds
39
Fda Maximum Daily Dose (Fdamdd)
0.075
Quantitative Estimate Of Drug Likeness（Qed）
0.032