Relationship Network
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27233
- Core Entity Id
- 33455
- Source Entity Count
- 1
- Preferred Name
- N-feruloyloctopamine
- Name En
- Pubchem Id
- 24096391
- Smiles Canonical
- COC1=C(C=CC(=C1)C=CC(=O)NCC(C2=CC=C(C=C2)O)O)O
- Molecular Formula
- C18H19NO5
- Molecular Weight
- 329.3520
- Inchikey
- VJSCHQMOTSXAKB-YCRREMRBSA-N
- Inchi
- InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+
- Isomeric Smiles
- COC1=C(C=CC(=C1)/C=C/C(=O)NCC(C2=CC=C(C=C2)O)O)O
- Cas Id
- Ob Score
- 10.5286
- Mol Logp
- 1.9694
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-Feruloyloctopamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-cis-Feruloyloctopamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-cis-Feruloyloctopamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N-cis-feruloyloctopamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-cis-feruloyloctopamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-feruloyloctopamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-feruloyloctopamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-feruloyloctopamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
马铃薯
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA LING SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Potato
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E)-N-(2-hydroxy-2-(4-hydroxyphenyl)ethyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
66648-44-0
Role
alias
Source
HERB_v2
Preferred
No
Name
66648-44-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30904229
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30904229
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-?Feruloyloctopamine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-?Feruloyloctopamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-trans-Feruloyloctopamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-trans-Feruloyloctopamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Octopamine, N-feruloyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octopamine, N-feruloyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Trans-N-Feruloyloctopamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Trans-N-Feruloyloctopamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-trans-feruloyloctopamine;N-feruloyloctopamine
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
N-cis-Feruloyloctopamine马铃薯MA LING SHUPotato(2E)-N-(2-hydroxy-2-(4-hydroxyphenyl)ethyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide(2E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide(E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide66648-44-0DTXSID30904229N-?FeruloyloctopamineN-trans-FeruloyloctopamineOctopamine, N-feruloyl-Trans-N-Feruloyloctopaminen-trans-feruloyloctopamine;N-feruloyloctopamine
Cross References
Trusted external identifiers retained for this final record.
Cas
66648-44-0
Herb
HBIN036462HBIN036850HBIN037548
Npass
NPC160607NPC312770
Tcmid
77807781
Tcmsp
MOL000633
Sym Map
SMIT03188
Pub Chem
240963916897627174178121
Tcmbank
TCMBANKIN037012TCMBANKIN061573
Etcm Ingredient
N-cis-FeruloyloctopamineN-feruloyloctopamine
Itcmdb Generated
ITX-INGREDIENT-12B27069C398ITX-INGREDIENT-8BB67E3311B8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+
Mol Wt
329.352
Smiles
COC1=C(C=CC(=C1)C=CC(=O)NCC(C2=CC=C(C=C2)O)O)O
Mol Log P
1.969400000000001
Version
v1,v2
In Ch Ikey
VJSCHQMOTSXAKB-YCRREMRBSA-N
Ob Score
10.5285848110.529
Suppress
0
Tcm Name
马铃薯
Tcm Name2
MA LING SHU
Mol2 Path
/TCM_database/2007_3d_all/07781.mol2
Reference
5321
Num Hdonors
4
Tcm Name En
Potato
Drug Likeness
0.607
Num Hacceptors
5
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/C(=O)NCC(C2=CC=C(C=C2)O)O)O
Molecule Weight
329.38
Canonical Smiles
COC1=C(C=CC(=C1)C=CC(=O)NCC(C2=CC=C(C=C2)O)O)O
Herb Alias Names
N-Feruloyloctopamine66648-44-0N-trans-FeruloyloctopamineN-?Feruloyloctopamine(E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamideTrans-N-FeruloyloctopamineDTXSID30904229(2E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamideOctopamine, N-feruloyl-(2E)-N-(2-hydroxy-2-(4-hydroxyphenyl)ethyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
Molecular Weight
329.130
Molecular Weight
329.3 g/mol
Molecular Formula
C18H19NO5
Molecular Formula
C18H19NO5
Molecular Formula
C18H19NO5
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.907
Quantitative Estimate Of Drug Likeness（Qed）
0.607