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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25349
- Core Entity Id
- 31369
- Source Entity Count
- 1
- Preferred Name
- Macrophyllin
- Name En
- Pubchem Id
- 5281737
- Smiles Canonical
- CC=C(C)C(=O)OCC1C2CCCN2CC1O
- Molecular Formula
- C13H21NO3
- Molecular Weight
- 239.3150
- Inchikey
- LVZCTOQMFLAKLI-CSZIUDOQSA-N
- Inchi
- InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-11-5-4-6-14(11)7-12(10)15/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11-,12+/m1/s1
- Isomeric Smiles
- C/C=C(/C)\C(=O)OC[C@@H]1[C@H]2CCCN2C[C@@H]1O
- Cas Id
- Ob Score
- Mol Logp
- 0.9509
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5880
- Polar Surface Area
- 49.7700
- Molecular Volume
- 208.2000
- Alogp
- 1.5600
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Macrophyllin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Macrophyllin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Macrophyllin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Macrophylline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Macrophylline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Macrophylline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
macrophylline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
大叶紫玉盘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
黄婉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA YE ZI YU PAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HUANG WAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Largeleaf Uvaria*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Shady Groundsel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(Z)-2-Methyl-2-butenoic acid [(1S,2R,7aR)-hexahydro-2beta-hydroxy-1H-pyrrolizin-1beta-yl]methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-2-Methyl-2-butenoic acid [(1S,2R,7aR)-hexahydro-2beta-hydroxy-1H-pyrrolizin-1beta-yl]methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
27841-97-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
27841-97-0
Role
alias
Source
HERB_v2
Preferred
No
Name
C10348
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10348
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6627
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6627
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101128848
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101128848
Role
alias
Source
itcmdb_public
Preferred
No
Name
Macrophyllin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Macrophyllin
Role
alias
Source
HERB_v2
Preferred
No
Name
Macrophylline
Role
alias
Source
HERB_v2
Preferred
No
Name
Macrophylline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Macrophylline (Senecio)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Macrophylline (Senecio)
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,7aR)-2-hydroxy-hexahydro-1H-pyrrolizin-1-yl]methyl (2Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2R,7aR)-2-hydroxy-hexahydro-1H-pyrrolizin-1-yl]methyl (2Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,8R)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,8R)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Macrophylline大叶紫玉盘黄婉DA YE ZI YU PANHUANG WANLargeleaf Uvaria*Shady Groundsel(Z)-2-Methyl-2-butenoic acid [(1S,2R,7aR)-hexahydro-2beta-hydroxy-1H-pyrrolizin-1beta-yl]methyl ester27841-97-0C10348CHEBI:6627DTXSID101128848Macrophylline (Senecio)[(1S,2R,7aR)-2-hydroxy-hexahydro-1H-pyrrolizin-1-yl]methyl (2Z)-2-methylbut-2-enoate[(1S,2R,8R)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034125HBIN034127
Npass
NPC143969NPC85708
Tcmid
1331113313
Pub Chem
5281737
Tcmbank
TCMBANKIN018947TCMBANKIN054443TCMBANKIN059398
Etcm Ingredient
Macrophylline
Itcmdb Generated
ITX-INGREDIENT-04ACF98B8F45ITX-INGREDIENT-3327DA78FFCCITX-INGREDIENT-F6F8BED739E1
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57246
Jx
1.80622
Jy
1.90525
Bic
0.82659
Cic
0.51499
Phi
3.96564
Sic
0.874
Log D
0.017
Sc 0
17
Sc 1
18
Sc 2
25
Alog P
1.56
Chi 0
12.4138
Chi 1
8.13022
Chi 2
7.17184
In Ch I
InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-11-5-4-6-14(11)7-12(10)15/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11-,12+/m1/s1
Mol Wt
239.3149999999999
Pmi X
60.7581
Energy
56.96
Sc 3 C
6
Sc 3 P
33
Smiles
CC=C(C)C(=O)OCC1C2CCCN2CC1O[C@]12(N(C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]2([H])C([H])([H])OC(\C(\C([H])([H])[H])=C([H])\C([H])([H])[H])=O)[H]
Zagreb
86
Chi 3 C
1.14593
Chi 3 P
6.24394
Chi V 0
10.5559
Chi V 1
6.35321
Chi V 2
5.00586
Kappa 1
13.4321
Kappa 2
5.76
Kappa 3
2.8797
Mol Log P
0.9508999999999999
Sc 3 Ch
0
Alog P Mr
65.871
Chi 3 Ch
0
Dipole X
-3.10199
Dipole Y
-0.04096
Dipole Z
-0.12479
Iac Mean
1.42952
In Ch Ikey
LVZCTOQMFLAKLI-CSZIUDOQSA-N
Is Chiral
0
Tcm Name
大叶紫玉盘黄婉
Admet Bbb
-0.469
Chi V 3 C
0.662
Chi V 3 P
3.98611
Es Sum D O
11.543
Es Sum T N
0
E Adj Equ
201.058
E Adj Mag
282.193
Hba Count
2
Hbd Count
1
Iac Total
54.322
Jurs Rasa
0.77528
Jurs Rncg
0.26145
Jurs Rncs
10.0291
Jurs Rpcg
0.5647
Jurs Rpcs
5.18289
Jurs Rpsa
0.22471
Jurs Sasa
422.126
Jurs Tasa
327.268
Jurs Tpsa
94.8577
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
69.2398
Shadow Xz
45.9397
Shadow Yz
24.5383
Shadow Nu
3.13518
Tcm Name2
DA YE ZI YU PANHUANG WAN
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/5083.mol2/TCM_database/2007_3d_all/13318.mol2
Reference
22206
Chi V 3 Ch
0
Dipole Mag
3.10476
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
9.955
Es Sum Ss O
5.263
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7393
Kappa 2 Am
5.29196
Kappa 3 Am
2.59012
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.745
Es Sum Dss C
0.358
Es Sum S Ch3
3.564
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.311
Jurs Dpsa 1
-247.744
Jurs Dpsa 3
42.8048
Jurs Fnsa 1
0.79344
Jurs Fnsa 2
-1.18758
Jurs Fnsa 3
-0.08854
Jurs Fpsa 1
0.20655
Jurs Fpsa 2
0.10531
Jurs Fpsa 3
0.01286
Jurs Pnsa 1
334.935
Jurs Pnsa 2
-501.306
Jurs Pnsa 3
-37.3721
Jurs Ppsa 1
87.191
Jurs Ppsa 3
5.43268
Jurs Wnsa 1
141.385
Jurs Wnsa 2
-211.614
Jurs Wnsa 3
-15.7757
Jurs Wpsa 1
36.8055
Jurs Wpsa 3
2.29327
Num Pi Bonds
0
Tcm Name En
Largeleaf Uvaria*Shady Groundsel
Admet Psa 2 D
50.398
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
4.443
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.146
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
1.56
Admet Ext Ppb
-1.62335
Drug Likeness
0.588
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
9
Organic Count
17
Rad Of Gyration
3.04475
Shadow Xyfrac
0.65492
Shadow Xzfrac
0.72994
Shadow Yzfrac
0.72768
Strain Energy
9.85
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
239.152
Molecular Sasa
433.328
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.0469
Shadow Ylength
7.52628
Shadow Zlength
4.4804
Admet Bbb Level
2
Isomeric Smiles
C/C=C(/C)\C(=O)OC[C@@H]1[C@H]2CCCN2C[C@@H]1O
Molecular Savol
372.999
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
0.979051
Admet Solubility
-2.12
Canonical Smiles
CC=C(C)C(=O)OCC1C2CCCN2CC1O
Herb Alias Names
Macrophylline27841-97-0[(1S,2R,8R)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate(Z)-2-Methyl-2-butenoic acid [(1S,2R,7aR)-hexahydro-2beta-hydroxy-1H-pyrrolizin-1beta-yl]methyl ester[(1S,2R,7aR)-2-hydroxy-hexahydro-1H-pyrrolizin-1-yl]methyl (2Z)-2-methylbut-2-enoateMacrophylline (Senecio)C10348CHEBI:6627DTXSID101128848
Minimized Energy
47.11
Molecular Weight
239.150
Molecular Volume
208.2
Molecular Weight
239.31 g/mol239.311
Num Macro Chains
0
Molecular Formula
C13H21NO3
Molecular Formula
C13H21NO3
Molecular Formula
C13H21NO3
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
80.1479
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.295
Admet Ext Hepatotoxic
-6.47196
Admet Unknown Alog P98
0
Molecular Surface Area
260.2
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
49.77
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.184
Admet Ext Ppb Applicability#Md
13.2607
Fda Maximum Daily Dose (Fdamdd)
0.427
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.5126
Admet Ext Ppb Applicability#Mdpvalue
0.002213
Molecular Fractional Polar Surface Area
0.191
Admet Ext Hepatotoxic Applicability#Md
9.23817
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000088
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.341417
Quantitative Estimate Of Drug Likeness（Qed）
0.588