Relationship Network
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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14099
- Core Entity Id
- 18839
- Source Entity Count
- 1
- Preferred Name
- Ceric acid
- Name En
- Pubchem Id
- 10469
- Smiles Canonical
- C([H])([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(=O)O[H]
- Molecular Formula
- C26H52O2
- Molecular Weight
- 396.7000
- Inchikey
- XMHIUKTWLZUKEX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28)
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
- Cas Id
- 506-46-7
- Ob Score
- 14.2397
- Mol Logp
- 9.4533
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 24
- Drug Likeness
- 0.1650
- Polar Surface Area
- 37.0000
- Molecular Volume
- 302.0000
- Alogp
- 10.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cerotic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ceric Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ceric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ceric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cerotic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cerotic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cerotic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cerotic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cerotic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
瓜蒌
Role
TCM_name
Source
TCMBank
Preferred
No
Name
虫白蜡;药用蒲公英;金雀根;三七草;双边栝楼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHONG BAI LA;JIN QUE GEN;SAN QI CAO;SHUANG BIAN GUA LOU;YAO YONG PU GONG YING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Trichosanthes rosthornii
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cera Chinensis Wax;Chinese Peashrub Root;Gynura;Rosthorn Snakegourd;Officinal Dandelion
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Trichosanthes rosthornii
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
506-46-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
506-46-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NUU2D
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NUU2D
Role
alias
Source
TCMBank
Preferred
No
Name
CH3-[CH2]24-COO(-)
Role
alias
Source
TCMBank
Preferred
No
Name
CH3-[CH2]24-COO(-)
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:31013
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:31013
Role
alias
Source
SymMap_v2
Preferred
No
Name
Ceratinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ceratinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Ceric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ceric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Cerinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cerinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Cerotic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Cerotic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cerotinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cerotinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Cerylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Cerylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
HEXACOSANOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
HEXACOSANOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexacosanic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexacosanic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
cerate
Role
alias
Source
TCMBank
Preferred
No
Name
cerate
Role
alias
Source
SymMap_v2
Preferred
No
Name
ceratinate
Role
alias
Source
SymMap_v2
Preferred
No
Name
ceratinate
Role
alias
Source
TCMBank
Preferred
No
Name
cerinate
Role
alias
Source
SymMap_v2
Preferred
No
Name
cerinate
Role
alias
Source
TCMBank
Preferred
No
Name
cerotate
Role
alias
Source
TCMBank
Preferred
No
Name
cerotate
Role
alias
Source
SymMap_v2
Preferred
No
Name
ceroticacid
Role
alias
Source
TCMBank
Preferred
No
Name
cerylate
Role
alias
Source
SymMap_v2
Preferred
No
Name
cerylate
Role
alias
Source
TCMBank
Preferred
No
Name
hexacosanoate
Role
alias
Source
TCMBank
Preferred
No
Name
hexacosanoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
n-Hexacosanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Hexacosanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-hexacosanoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
n-hexacosanoate
Role
alias
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清化热痰药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
clearing and heat-phlegm resolving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Montanic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Montanic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
montanic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hexacosanoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Hexacosanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Cerotic Acid瓜蒌虫白蜡;药用蒲公英;金雀根;三七草;双边栝楼CHONG BAI LA;JIN QUE GEN;SAN QI CAO;SHUANG BIAN GUA LOU;YAO YONG PU GONG YINGTrichosanthes rosthorniiCera Chinensis Wax;Chinese Peashrub Root;Gynura;Rosthorn Snakegourd;Officinal Dandelion506-46-7AC1NUU2DCH3-[CH2]24-COO(-)CHEBI:31013Ceratinic acidCerinic acidCerotinic acidCerylic acidHEXACOSANOIC ACIDHexacosanic acidcerateceratinatecerinatecerotateceroticacidcerylatehexacosanoaten-Hexacosanoic acidn-hexacosanoate9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal2.清化热痰药(15-15)clearing and heat-phlegm resolving medicinalMontanic Acid
Cross References
Trusted external identifiers retained for this final record.
Cas
506-46-7
Herb
HBIN020147HBIN020161HBIN029243HBIN029244
Npass
NPC193771NPC32021
Tcmid
2364432457340673434
Tcmsp
MOL000662
Sym Map
SMIT01840SMIT03211SMIT24410
Tcm Id
245605806
Pub Chem
104695461023
Tcmbank
TCMBANKIN011107TCMBANKIN052845TCMBANKIN057832TCMBANKIN035730TCMBANKIN061134
Etcm Ingredient
cerotic acidMontanic acid
Itcmdb Generated
ITX-INGREDIENT-6769843BB228ITX-INGREDIENT-6BFF06850788ITX-INGREDIENT-8F15F9F7C608ITX-INGREDIENT-8FAA21ABFA71ITX-INGREDIENT-D20A5726D228ITX-INGREDIENT-51B55C6007ED
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
10
In Ch I
InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28)
Mol Wt
396.7000000000002
Cas Id
506-46-7
Smiles
C([H])([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(=O)O[H]CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]O([H])C(=O)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]
37 Flag
37
C Count
24
Mol Log P
9.4533
N Count
0
O Count
2
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
XMHIUKTWLZUKEX-UHFFFAOYSA-N
Ob Score
14.2396724714.24
Suppress
0
Tcm Name
瓜蒌虫白蜡;药用蒲公英;金雀根;三七草;双边栝楼
Tcm Name2
CHONG BAI LA;JIN QUE GEN;SAN QI CAO;SHUANG BIAN GUA LOU;YAO YONG PU GONG YINGTrichosanthes rosthornii
Mol2 Path
/TCM_database/2003_3d_all/1308.mol2/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/瓜蒌/Trichosanthes rosthornii/3D/cerotic acid.mol2
Reference
2, 6, 455, 660, 5427
Num Hdonors
1
Tcm Name En
Cera Chinensis Wax;Chinese Peashrub Root;Gynura;Rosthorn Snakegourd;Officinal DandelionTrichosanthes rosthornii
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
2.清化热痰药(15-15)
Num H Donors
1
Drug Likeness
0.165
Num Hacceptors
1
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
clearing and heat-phlegm resolving medicinal
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
Molecule Weight
396.78
Num H Acceptors
2
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
Herb Alias Names
HEXACOSANOIC ACID506-46-7Cerotic acidCeratinic acidCerinic acidHexacosanic acidCerylic acidn-Hexacosanoic acidCerotinic acid
Molecular Weight
396.400
Molecular Volume
302
Molecular Weight
369395.7 g/mol
Molecule Formula
C26H52O2
Molecular Formula
C26H52O2
Molecular Formula
C24H48O2C26H51O2-C26H52O2
Molecular Formula
C26H52O2
Num Rotatable Bonds
24
Num Rotatable Bonds
22
Molecular Polar Surface Area
37
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.165