Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25890
- Core Entity Id
- 31969
- Source Entity Count
- 1
- Preferred Name
- Mesembrine
- Name En
- Pubchem Id
- 102004683
- Smiles Canonical
- CN1CCC2(C1CC(=O)CC2)C3=CC(=C(C=C3)OC)OC
- Molecular Formula
- C17H23NO3
- Molecular Weight
- 289.3750
- Inchikey
- DAHIQPJTGIHDGO-IRXDYDNUSA-N
- Inchi
- InChI=1S/C17H23NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,16H,6-9,11H2,1-3H3/t16-,17-/m0/s1
- Isomeric Smiles
- CN1CC[C@]2([C@@H]1CC(=O)CC2)C3=CC(=C(C=C3)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.3987
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8560
- Polar Surface Area
- 38.7700
- Molecular Volume
- 250.7300
- Alogp
- 2.0710
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-mesembrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-mesembrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
mesembrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
扩张松叶菊;明松叶菊;扭曲松叶菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KUO ZHANG SONG YE JU;MING SONG YE JU;NIU QU SONG YE JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Expansum Fig*;Anatomicum Fig*;Tortuous Fig*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Mesembranone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Mesembrine
Role
alias
Source
HERB_v2
Preferred
No
Name
24880-43-1
Role
alias
Source
HERB_v2
Preferred
No
Name
24880-43-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-Mesembrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-Mesembrine
Role
alias
Source
HERB_v2
Preferred
No
Name
Mesembranone
Role
alias
Source
HERB_v2
Preferred
No
Name
Mesembrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mesembrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Mesembrine [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Mesembrine [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mesembrine, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-mesembrine扩张松叶菊;明松叶菊;扭曲松叶菊KUO ZHANG SONG YE JU;MING SONG YE JU;NIU QU SONG YE JUExpansum Fig*;Anatomicum Fig*;Tortuous Fig*(-)-Mesembranone24880-43-1DL-MesembrineMesembranoneMesembrinMesembrine [MI]Mesembrine, (-)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034778HBIN034779
Npass
NPC269189
Tcmid
13790
Tcm Id
1742220366233102754
Pub Chem
102004683394162
Tcmbank
TCMBANKIN026528TCMBANKIN030727TCMBANKIN053574
Itcmdb Generated
ITX-INGREDIENT-997BC12E53F4
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.78494
Jx
1.96788
Jy
2.04634
Bic
0.79601
Cic
0.60737
Phi
3.86264
Sic
0.86171
Log D
0.608
Sc 0
21
Sc 1
23
Sc 2
34
Alog P
2.071
Chi 0
15.0352
Chi 1
10.1025
Chi 2
9.08179
In Ch I
InChI=1S/C17H23NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,16H,6-9,11H2,1-3H3/t16-,17-/m0/s1
Mol Wt
289.375
Pmi X
134.888
Energy
48.43
Sc 3 C
10
Sc 3 P
49
Smiles
CN1CCC2(C1CC(=O)CC2)C3=CC(=C(C=C3)OC)OCc1([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c([C@@]23[C@@]([H])(N(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C(=O)C([H])([H])C3([H])[H])c1[H]
Zagreb
114
Chi 3 C
1.64427
Chi 3 P
8.25102
Chi V 0
13.0169
Chi V 1
7.54968
Chi V 2
6.2151
Kappa 1
15.879
Kappa 2
6.24567
Kappa 3
2.69887
Mol Log P
2.398700000000001
Sc 3 Ch
0
Alog P Mr
81.648
Chi 3 Ch
0
Dipole X
-0.4825
Dipole Y
1.82895
Dipole Z
-0.54647
Iac Mean
1.40752
In Ch Ikey
DAHIQPJTGIHDGO-IRXDYDNUSA-N
Is Chiral
0
Tcm Name
扩张松叶菊;明松叶菊;扭曲松叶菊
Admet Bbb
-0.123
Chi V 3 C
1.05056
Chi V 3 P
5.30997
Es Sum D O
11.876
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
3
Hbd Count
0
Iac Total
61.9313
Jurs Rasa
0.81998
Jurs Rncg
0.22802
Jurs Rncs
2.63868
Jurs Rpcg
0.26969
Jurs Rpcs
1.69362
Jurs Rpsa
0.18001
Jurs Sasa
458.317
Jurs Tasa
375.815
Jurs Tpsa
82.5025
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
74.3553
Shadow Xz
47.1462
Shadow Yz
39.8903
Shadow Nu
1.95831
Tcm Name2
KUO ZHANG SONG YE JU;MING SONG YE JU;NIU QU SONG YE JU
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/5323.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
1.96888
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
0
Es Sum Ss O
10.791
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.6967
Kappa 2 Am
5.51932
Kappa 3 Am
2.31323
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.221
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.809
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.393
Es Sum S Ch3
5.453
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.341
Jurs Dpsa 1
-78.6381
Jurs Dpsa 3
38.5272
Jurs Fnsa 1
0.58579
Jurs Fnsa 2
-0.89039
Jurs Fnsa 3
-0.06635
Jurs Fpsa 1
0.4142
Jurs Fpsa 2
0.20587
Jurs Fpsa 3
0.01771
Jurs Pnsa 1
268.478
Jurs Pnsa 2
-408.078
Jurs Pnsa 3
-30.407
Jurs Ppsa 1
189.84
Jurs Ppsa 3
8.12015
Jurs Wnsa 1
123.048
Jurs Wnsa 2
-187.029
Jurs Wnsa 3
-13.9361
Jurs Wpsa 1
87.0068
Jurs Wpsa 3
3.7216
Num Pi Bonds
0
Tcm Name En
Expansum Fig*;Anatomicum Fig*;Tortuous Fig*
Admet Psa 2 D
38.513
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
0
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.461
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.316
Es Sum Sss Nh
0
Es Sum Ssss C
0.085
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
2.071
Admet Ext Ppb
-1.56217
Drug Likeness
0.856
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
0
Es Count Dss C
1
Es Count S Ch3
3
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
23
Num Ring Bonds
16
Organic Count
21
Rad Of Gyration
2.51272
Shadow Xyfrac
0.62441
Shadow Xzfrac
0.54886
Shadow Yzfrac
0.65601
Strain Energy
24.25
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
289.168
Molecular Sasa
490.624
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9697
Shadow Ylength
9.18139
Shadow Zlength
6.62289
Admet Bbb Level
2
Isomeric Smiles
CN1CC[C@]2([C@@H]1CC(=O)CC2)C3=CC(=C(C=C3)OC)OC
Molecular Savol
424.386
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
0.617044
Admet Solubility
-3.572
Canonical Smiles
CN1CCC2(C1CC(=O)CC2)C3=CC(=C(C=C3)OC)OC
Herb Alias Names
(-)-Mesembrine24880-43-1MesembranoneMesembrin(-)-MesembranoneDL-MesembrineMesembrine [MI](+/-)-MesembrineMesembrine, (-)-
Minimized Energy
24.18
Molecular Volume
250.73
Molecular Weight
289.369289.4 g/mol
Num Macro Chains
0
Molecular Formula
C17H23NO3
Molecular Formula
C17H23NO3
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
50.6771
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.167
Admet Ext Hepatotoxic
-12.0412
Admet Unknown Alog P98
0
Molecular Surface Area
316.71
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
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
38.77
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.103
Admet Ext Ppb Applicability#Md
9.3872
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.108
Admet Ext Ppb Applicability#Mdpvalue
0.984798
Molecular Fractional Polar Surface Area
0.122
Admet Ext Hepatotoxic Applicability#Md
9.2051
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00002
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.35676