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Herb: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34128
- Core Entity Id
- 41130
- Source Entity Count
- 1
- Preferred Name
- Subaphylline
- Name En
- Pubchem Id
- 5281796
- Smiles Canonical
- COC1=C(C=CC(=C1)C=CC(=O)NCCCCN)O
- Molecular Formula
- C14H20N2O3
- Molecular Weight
- 264.3250
- Inchikey
- SFUVCMKSYKHYLD-FNORWQNLSA-N
- Inchi
- InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/b7-5+
- Isomeric Smiles
- COC1=C(C=CC(=C1)/C=C/C(=O)NCCCCN)O
- Cas Id
- Ob Score
- Mol Logp
- 1.2691
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.5110
- Polar Surface Area
- 84.5800
- Molecular Volume
- 215.0600
- Alogp
- 1.0600
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Subaphylline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Subaphylline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Subaphylline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Subaphylline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Subaphylline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
玉蜀黍
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YU SHU SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Maize
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4-Oxy-3-methoxycinnamylputrescine
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Oxy-3-methoxycinnamylputrescine
Role
alias
Source
HERB_v2
Preferred
No
Name
501-13-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
501-13-3
Role
alias
Source
HERB_v2
Preferred
No
Name
91000-11-2
Role
alias
Source
HERB_v2
Preferred
No
Name
91000-11-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Feruloylputrescine
Role
alias
Source
HERB_v2
Preferred
No
Name
Feruloylputrescine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-(4-Aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)acrylamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-(4-Aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)acrylamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-(4-Aminobutyl)-4-hydroxy-3-methoxycinnamamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-(4-Aminobutyl)-4-hydroxy-3-methoxycinnamamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Feruloylputrescine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Feruloylputrescine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-trans-Feruloylputrescine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-trans-Feruloylputrescine
Role
alias
Source
HERB_v2
Preferred
No
Name
Subaphyllin
Role
alias
Source
HERB_v2
Preferred
No
Name
Subaphyllin
Role
alias
Source
itcmdb_public
Preferred
No
Name
葡萄柚;千日红;凤梨;玉蜀黍;枳壳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PU TAO YOU;QIAN RI HONG;FENG LI;YU SHU SHU;ZHI KE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Grapefruit ;GIobeamaranth ;Pineapple ;Maize ;Seville Orange Unrape Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E)-N-(4-AMINOBUTYL)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENAMIDE
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-N-(4-Aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)-2-propenamide #
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)acrylamide
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenamide, N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenamide, N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
6850AB
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQZ3Q
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-26737
Role
alias
Source
TCMBank
Preferred
No
Name
AK104138
Role
alias
Source
TCMBank
Preferred
No
Name
AK677578
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS016006183
Role
alias
Source
TCMBank
Preferred
No
Name
AX8235677
Role
alias
Source
TCMBank
Preferred
No
Name
C10497
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:9299
Role
alias
Source
TCMBank
Preferred
No
Name
CINNAMAMIDE, N-(4-AMINOBUTYL)-4-HYDROXY-3-METHOXY-
Role
alias
Source
TCMBank
Preferred
No
Name
KB-258187
Role
alias
Source
TCMBank
Preferred
No
Name
LS-53858
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD01736565
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-023-333-229
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-044-723-792
Role
alias
Source
TCMBank
Preferred
No
Name
N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid
Role
alias
Source
TCMBank
Preferred
No
Name
N-(E)-Feruloylputrescine
Role
alias
Source
TCMBank
Preferred
No
Name
NSC602818
Role
alias
Source
TCMBank
Preferred
No
Name
SFUVCMKSYKHYLD-FNORWQNLSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
TC-158316
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1531868
Role
alias
Source
TCMBank
Preferred
No
Name
trans-N-Feruloylputrescine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
玉蜀黍YU SHU SHUMaize4-Oxy-3-methoxycinnamylputrescine501-13-391000-11-2FeruloylputrescineN-(4-Aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)acrylamideN-(4-Aminobutyl)-4-hydroxy-3-methoxycinnamamideN-FeruloylputrescineN-trans-FeruloylputrescineSubaphyllin葡萄柚;千日红;凤梨;玉蜀黍;枳壳PU TAO YOU;QIAN RI HONG;FENG LI;YU SHU SHU;ZHI KEGrapefruit ;GIobeamaranth ;Pineapple ;Maize ;Seville Orange Unrape Fruit(2E)-N-(4-AMINOBUTYL)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENAMIDE(2E)-N-(4-Aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)-2-propenamide #(2E)-N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid(E)-N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)acrylamide(E)-N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide2-Propenamide, N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)-2-Propenamide, N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)- (9CI)6850ABAC1NQZ3QAJ-26737AK104138AK677578AKOS016006183AX8235677C10497CHEBI:9299CINNAMAMIDE, N-(4-AMINOBUTYL)-4-HYDROXY-3-METHOXY-KB-258187LS-53858MFCD01736565MolPort-023-333-229MolPort-044-723-792N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acidN-(E)-FeruloylputrescineNSC602818SFUVCMKSYKHYLD-FNORWQNLSA-NTC-158316ZINC1531868trans-N-Feruloylputrescine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045039HBIN045038
Npass
NPC255221
Tcmid
2041825239
Sym Map
SMIT17815
Pub Chem
5281796
Tcmbank
TCMBANKIN042520TCMBANKIN057318TCMBANKIN061576
Etcm Ingredient
Subaphylline
Itcmdb Generated
ITX-INGREDIENT-57788E0E260CITX-INGREDIENT-808E6FF8B7C8ITX-INGREDIENT-FD0AEBCB932B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68188
Jx
2.40646
Jy
2.51633
Bic
0.80303
Cic
0.56604
Phi
6.80917
Sic
0.86674
Log D
0.056
Sc 0
19
Sc 1
19
Sc 2
23
Type
Other ingredients
Alog P
1.06
Chi 0
14.0876
Chi 1
9.16823
Chi 2
7.35654
In Ch I
InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/b7-5+
Mol Wt
264.3249999999999
Pmi X
68.3437
Energy
16.07
Sc 3 C
4
Sc 3 P
26
Smiles
C([H])([H])([H])Oc1c(O[H])c([H])c([H])c(\C([H])=C([H])\C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])c1[H]
Zagreb
84
Chi 3 C
0.89516
Chi 3 P
5.61364
Chi V 0
11.0562
Chi V 1
6.20062
Chi V 2
4.05142
Kappa 1
17.0526
Kappa 2
9.83364
Kappa 3
6.81656
Mol Log P
1.2691
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
75.47
Chi 3 Ch
0
Dipole X
0.62279
Dipole Y
-5.81196
Dipole Z
-0.00043
Iac Mean
1.52908
In Ch Ikey
SFUVCMKSYKHYLD-FNORWQNLSA-N
Is Chiral
0
Suppress
0
Tcm Name
玉蜀黍
Admet Bbb
-1.193
Chi V 3 C
0.27862
Chi V 3 P
2.56106
Es Sum D O
11.491
Es Sum T N
0
E Adj Equ
198.669
E Adj Mag
254.084
Hba Count
2
Hbd Count
3
Iac Total
59.6343
Jurs Rasa
0.63266
Jurs Rncg
0.1907
Jurs Rncs
8.82707
Jurs Rpcg
0.47404
Jurs Rpcs
3.77829
Jurs Rpsa
0.36733
Jurs Sasa
495.906
Jurs Tasa
313.743
Jurs Tpsa
182.164
Num Atoms
19
Num Bonds
19
Num Rings
1
Shadow Xy
80.6274
Shadow Xz
51.4175
Shadow Yz
22.6512
Shadow Nu
5.315
Tcm Name2
YU SHU SHU
V Adj Equ
175.251
V Adj Mag
199.421
Mol2 Path
/TCM_database/2007_3d_all/20434.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
5.84523
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.44
Es Sum Ss O
4.987
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.3678
Kappa 2 Am
8.41855
Kappa 3 Am
5.65149
Num Hdonors
3
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
4.89
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.239
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.119
Es Sum Dss C
-0.149
Es Sum S Ch3
1.478
Es Sum S Nh2
5.36
Es Sum S Nh3
0
Es Sum Ss Nh
2.765
Es Sum Sss N
0
Jurs Dpsa 1
-236.024
Jurs Dpsa 3
69.2722
Jurs Fnsa 1
0.73797
Jurs Fnsa 2
-1.38612
Jurs Fnsa 3
-0.12699
Jurs Fpsa 1
0.26202
Jurs Fpsa 2
0.13024
Jurs Fpsa 3
0.0127
Jurs Pnsa 1
365.965
Jurs Pnsa 2
-687.384
Jurs Pnsa 3
-62.9713
Jurs Ppsa 1
129.941
Jurs Ppsa 3
6.3009
Jurs Wnsa 1
181.484
Jurs Wnsa 2
-340.878
Jurs Wnsa 3
-31.2279
Jurs Wpsa 1
64.4386
Jurs Wpsa 3
3.12465
Num Pi Bonds
0
Tcm Name En
Maize
Admet Psa 2 D
86.396
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.042
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
1.06
Admet Ext Ppb
-4.37834
Drug Likeness
0.511
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
1
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
6
Organic Count
19
Rad Of Gyration
3.77036
Shadow Xyfrac
0.53506
Shadow Xzfrac
0.83638
Shadow Yzfrac
0.79894
Strain Energy
18.23
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
264.147
Molecular Sasa
498.01
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.076
Shadow Ylength
8.33636
Shadow Zlength
3.40095
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/C(=O)NCCCCN)O
Molecular Savol
434.227
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.00293
Admet Solubility
-1.465
Canonical Smiles
COC1=C(C=CC(=C1)C=CC(=O)NCCCCN)O
Herb Alias Names
Feruloylputrescine501-13-3N-(4-Aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)acrylamideN-FeruloylputrescineSubaphyllin4-Oxy-3-methoxycinnamylputrescine91000-11-2N-trans-FeruloylputrescineN-(4-Aminobutyl)-4-hydroxy-3-methoxycinnamamide
Minimized Energy
-2.16
Molecular Weight
264.150
Molecular Volume
215.06
Molecular Weight
264.32
Num Macro Chains
0
Molecular Formula
C14H20N2O3
Molecular Formula
C14H20N2O3
Molecular Formula
C14H20N2O3
Num Rotatable Bonds
7
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
19
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
7
Molecular Polar Sasa
152.642
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.245
Admet Ext Hepatotoxic
-8.12329
Admet Unknown Alog P98
0
Molecular Surface Area
298.04
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
84.58
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.306
Admet Ext Ppb Applicability#Md
14.3413
Fda Maximum Daily Dose (Fdamdd)
0.308
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.6325
Admet Ext Ppb Applicability#Mdpvalue
0.000021
Molecular Fractional Polar Surface Area
0.283
Admet Ext Hepatotoxic Applicability#Md
11.9594
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000191
Quantitative Estimate Of Drug Likeness（Qed）
0.511