Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28234
- Core Entity Id
- 34568
- Source Entity Count
- 1
- Preferred Name
- Octadecyl(e)-p-coumarate
- Name En
- Pubchem Id
- 12018904
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC=C(C=C1)O
- Molecular Formula
- C27H44O3
- Molecular Weight
- 416.6460
- Inchikey
- SXXOKKBSVARFFB-BSYVCWPDSA-N
- Inchi
- InChI=1S/C27H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-30-27(29)23-20-25-18-21-26(28)22-19-25/h18-23,28H,2-17,24H2,1H3/b23-20+
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC=C(C=C1)O
- Cas Id
- Ob Score
- Mol Logp
- 8.2101
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 19
- Drug Likeness
- 0.1400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Octadecyl(e)-p-coumarate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Octadecyl(e)-p-coumarate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
octadecyl(e)-p-coumarate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Propenoic acid, 3-(4-hydroxyphenyl)-, octadecyl ester, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenoic acid, 3-(4-hydroxyphenyl)-, octadecyl ester, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
72943-88-5
Role
alias
Source
HERB_v2
Preferred
No
Name
72943-88-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5086283
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5086283
Role
alias
Source
HERB_v2
Preferred
No
Name
Octadecyl E-p-coumarate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octadecyl cis-p-coumarate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octadecyl cis-p-coumarate
Role
alias
Source
HERB_v2
Preferred
No
Name
Octadecyl p-coumarate
Role
alias
Source
HERB_v2
Preferred
No
Name
Octadecylp-coumarate
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL7771767
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7771767
Role
alias
Source
itcmdb_public
Preferred
No
Name
octadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
octadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
octadecyl (e)-p-coumarate
Role
alias
Source
HERB_v2
Preferred
No
Name
Octadecyl (Z)-p-coumarate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Octadecyl(z)-p-coumarate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
窄叶南洋杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHAI YE NAN YANG SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Candelabar Tree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Propenoic acid, 3-(4-hydroxyphenyl)-, octadecyl ester, (2E)-72943-88-5CHEMBL5086283Octadecyl E-p-coumarateOctadecyl cis-p-coumarateOctadecyl p-coumarateOctadecylp-coumarateSCHEMBL7771767octadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoateoctadecyl (e)-p-coumarateOctadecyl (Z)-p-coumarateOctadecyl(z)-p-coumarate窄叶南洋杉ZHAI YE NAN YANG SHANCandelabar Tree
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037770HBIN037775
Tcmid
1594915950
Pub Chem
1201890412018905
Tcmbank
TCMBANKIN000749TCMBANKIN027311TCMBANKIN061168
Itcmdb Generated
ITX-INGREDIENT-F0F26982F1E7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-30-27(29)23-20-25-18-21-26(28)22-19-25/h18-23,28H,2-17,24H2,1H3/b23-20+
Mol Wt
416.646
Smiles
CCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC=C(C=C1)O
Mol Log P
8.210100000000006
In Ch Ikey
SXXOKKBSVARFFB-BSYVCWPDSA-N
Tcm Name
窄叶南洋杉
Tcm Name2
ZHAI YE NAN YANG SHAN
Mol2 Path
/TCM_database/2007_3d_all/15960.mol2
Reference
5098
Num Hdonors
1
Tcm Name En
Candelabar Tree
Drug Likeness
0.14
Num Hacceptors
3
Isomeric Smiles
CCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC=C(C=C1)O
Canonical Smiles
CCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC=C(C=C1)O
Herb Alias Names
Octadecyl p-coumarate72943-88-5octadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoateOctadecyl cis-p-coumarateoctadecyl (e)-p-coumarate2-Propenoic acid, 3-(4-hydroxyphenyl)-, octadecyl ester, (2E)-Octadecylp-coumarateOctadecyl E-p-coumarateSCHEMBL7771767CHEMBL5086283
Molecular Weight
416.6 g/mol
Molecular Formula
C27H44O3
Molecular Formula
C27H44O3
Num Rotatable Bonds
19