Relationship Network
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25851
- Core Entity Id
- 31927
- Source Entity Count
- 1
- Preferred Name
- Melissy lignocerate
- Name En
- Pubchem Id
- 5319355
- Smiles Canonical
- C([H])([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C ([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H ])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
- Molecular Formula
- C54H108O2
- Molecular Weight
- 789.4560
- Inchikey
- JFWJJUJNMBUSTI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C54H108O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-51-53-56-54(55)52-50-48-46-44-42-40-38-36-34-32-24-22-20-18-16-14-12-10-8-6-4-2/h3-53H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC
- Cas Id
- Ob Score
- Mol Logp
- 20.0744
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 51
- Drug Likeness
- 0.0450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Melissy lignocerate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Melissy lignocerate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Melissy lignocerate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Melissy lignocerate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
虫白蜡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHONG BAI LA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cera Chinensis Wax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
04ZQ2HSG1L
Role
alias
Source
itcmdb_public
Preferred
No
Name
04ZQ2HSG1L
Role
alias
Source
HERB_v2
Preferred
No
Name
36283-90-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
36283-90-6
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40415750
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40415750
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetracosanoic acid, triacontyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetracosanoic acid, triacontyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Triacontyl lignocerate
Role
alias
Source
HERB_v2
Preferred
No
Name
Triacontyl lignocerate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Triacontyl tetracosanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Triacontyl tetracosanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-04ZQ2HSG1L
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-04ZQ2HSG1L
Role
alias
Source
HERB_v2
Preferred
No
Name
myricyl lignocerate
Role
alias
Source
HERB_v2
Preferred
No
Name
myricyl lignocerate
Role
alias
Source
itcmdb_public
Preferred
No
Name
triacontyl tetracosanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
triacontyl tetracosanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
melissy lignocerate; melissyl lignocerate
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
虫白蜡CHONG BAI LACera Chinensis Wax04ZQ2HSG1L36283-90-6DTXSID40415750Tetracosanoic acid, triacontyl esterTriacontyl lignocerateTriacontyl tetracosanoic acidUNII-04ZQ2HSG1Lmyricyl lignoceratetriacontyl tetracosanoatemelissy lignocerate; melissyl lignocerate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034722HBIN034723
Npass
NPC38230
Tcmid
1370131504
Pub Chem
5319355
Tcmbank
TCMBANKIN011680TCMBANKIN061152
Etcm Ingredient
Melissy lignocerate
Itcmdb Generated
ITX-INGREDIENT-1D4C7A98F3E2ITX-INGREDIENT-62FC2E0D7997
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C54H108O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-51-53-56-54(55)52-50-48-46-44-42-40-38-36-34-32-24-22-20-18-16-14-12-10-8-6-4-2/h3-53H2,1-2H3
Mol Wt
789.4559999999992
Smiles
C([H])([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C
([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H
])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
Mol Log P
20.07439999999999
In Ch Ikey
JFWJJUJNMBUSTI-UHFFFAOYSA-N
Tcm Name
虫白蜡
Tcm Name2
CHONG BAI LA
Mol2 Path
/TCM_database/2003_3d_all/5284.mol2
Reference
6
Num Hdonors
0
Tcm Name En
Cera Chinensis Wax
Drug Likeness
0.045
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC
Herb Alias Names
triacontyl tetracosanoatemyricyl lignocerate36283-90-6Triacontyl lignocerateTetracosanoic acid, triacontyl ester04ZQ2HSG1LUNII-04ZQ2HSG1LDTXSID40415750triacontyltetracosanoateTriacontyl tetracosanoic acid
Molecular Weight
788.830
Molecular Formula
C54H108O2
Molecular Formula
C54H108O2
Molecular Formula
C54H108O2
Num Rotatable Bonds
51
Fda Maximum Daily Dose (Fdamdd)
0.026
Quantitative Estimate Of Drug Likeness（Qed）
0.045