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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14236
- Core Entity Id
- 18992
- Source Entity Count
- 1
- Preferred Name
- Chimonanthine
- Name En
- Pubchem Id
- 138857792
- Smiles Canonical
- CN1CC[C@]2([C@]34CCN(C)[C@H]3Nc3ccccc34)c3ccccc3N[C@H]12
- Molecular Formula
- C22H26N4
- Molecular Weight
- 346.4780
- Inchikey
- HOYXPMHLHJOGHD-FNAHDJPLSA-N
- Inchi
- InChI=1S/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21+,22+/m0/s1
- Isomeric Smiles
- CN1CC[C@@]2([C@H]1NC3=CC=CC=C32)[C@@]45CCN([C@@H]4NC6=CC=CC=C56)C
- Cas Id
- 5545-89-1
- Ob Score
- 37.9960
- Mol Logp
- 3.0366
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8310
- Polar Surface Area
- 30.5400
- Molecular Volume
- 291.2000
- Alogp
- 3.1820
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Chimonanthine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-chimonanthine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-chimonanthine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chimonanthine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chimonanthine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
chimonanthine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Chimonanthine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Chimonanthine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aR,3a'R,8aR,8a'R)-1,1'-dimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole
Role
alias
Source
TCMBank
Preferred
No
Name
(3aR,8bR)-8b-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
Role
alias
Source
TCMBank
Preferred
No
Name
(3aS,3a'S,8aS,8a'S)-1,1'-dimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole
Role
alias
Source
SymMap_v2
Preferred
No
Name
(3aS,3a'S,8aS,8a'S)-1,1'-dimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole
Role
alias
Source
TCMBank
Preferred
No
Name
(3aS,8bS)-8b-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aS,8bS)-8b-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aS,8bS)-8b-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
Role
alias
Source
TCMBank
Preferred
No
Name
(3aS,8bS)-8b-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Demethylcalycanthidine
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Demethylcalycanthidine
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Demethylcalycanthidine
Role
alias
Source
TCMBank
Preferred
No
Name
1-Demethylcalycanthidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
5545-89-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
5545-89-1
Role
alias
Source
TCMBank
Preferred
No
Name
5545-89-1
Role
alias
Source
SymMap_v2
Preferred
No
Name
5545-89-1
Role
alias
Source
HERB_v2
Preferred
No
Name
97C4UE479O
Role
alias
Source
itcmdb_public
Preferred
No
Name
97C4UE479O
Role
alias
Source
HERB_v2
Preferred
No
Name
97C4UE479O
Role
alias
Source
SymMap_v2
Preferred
No
Name
97C4UE479O
Role
alias
Source
TCMBank
Preferred
No
Name
AC1MJ1J1
Role
alias
Source
TCMBank
Preferred
No
Name
AC1MJ1J1
Role
alias
Source
SymMap_v2
Preferred
No
Name
C09133
Role
alias
Source
SymMap_v2
Preferred
No
Name
C09133
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:38953
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:87
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:87
Role
alias
Source
SymMap_v2
Preferred
No
Name
Calycanthidine, 1-demethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Calycanthidine, 1-demethyl-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Calycanthidine, 1-demethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Calycanthidine, 1-demethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chimonanthin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chimonanthin
Role
alias
Source
TCMBank
Preferred
No
Name
Chimonanthin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Chimonanthin
Role
alias
Source
HERB_v2
Preferred
No
Name
Chimonanthine
Role
alias
Source
TCMBank
Preferred
No
Name
Chimonanthine
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID50204016
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID50204016
Role
alias
Source
SymMap_v2
Preferred
No
Name
L-Chimonanthine
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Chimonanthine
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-97C4UE479O
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-97C4UE479O
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-97C4UE479O
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-97C4UE479O
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC13837636
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC13837636
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Chimonanthine(3aR,3a'R,8aR,8a'R)-1,1'-dimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole(3aR,8bR)-8b-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole(3aS,3a'S,8aS,8a'S)-1,1'-dimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole(3aS,8bS)-8b-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole1-Demethylcalycanthidine5545-89-197C4UE479OAC1MJ1J1C09133CHEBI:38953CHEBI:87Calycanthidine, 1-demethyl-ChimonanthinDTXSID50204016L-ChimonanthineUNII-97C4UE479OZINC13837636
Cross References
Trusted external identifiers retained for this final record.
Cas
5545-89-1
Herb
HBIN020313HBIN020314
Npass
NPC60262
Tcmid
3527
Tcmsp
MOL000553
Sym Map
SMIT03122SMIT14642
Pub Chem
1388577923083909442058599086
Tcmbank
TCMBANKIN002138TCMBANKIN030848TCMBANKIN052338
Etcm Ingredient
Chimonanthine
Itcmdb Generated
ITX-INGREDIENT-004D779BBB14ITX-INGREDIENT-C531E8352900
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.39274
Jx
1.64182
Jy
1.68481
Bic
0.65126
Cic
1.30769
Phi
2.78829
Sic
0.72179
Log D
2.779
Sc 0
26
Sc 1
31
Sc 2
50
Type
Other ingredients
Alog P
3.182
Chi 0
17.5183
Chi 1
12.6823
Chi 2
12.0991
In Ch I
InChI=1S/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21+,22+/m0/s1
Mol Wt
346.4780000000001
Pmi X
205.974
Energy
132.74
Sc 3 C
16
Sc 3 P
83
Smiles
C1([H])([H])N(C([H])([H])[H])[C@@]([H])(N([H])c(c([H])c([H])c([H])c2[H])c23)[C@]3([C@@]4([C@]([H])(N([H])c(c([H])c([H])c([H])c5[H])c45)N(C([H])([H])[H])C6([H])[H])C6([H])[H])C1([H])[H]CN1CCC2(C1NC3=CC=CC=C32)C45CCN(C4NC6=CC=CC=C56)C
Zagreb
162
Chi 3 C
2.08675
Chi 3 P
11.8452
Chi V 0
15.4964
Chi V 1
9.80978
Chi V 2
8.58883
Kappa 1
16.9095
Kappa 2
5.76
Kappa 3
1.92306
Mol Log P
3.036600000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
107.907
Chi 3 Ch
0
Dipole X
0.25094
Dipole Y
-0.11776
Dipole Z
0.8042
Iac Mean
1.30969
In Ch Ikey
HOYXPMHLHJOGHD-FNAHDJPLSA-N
Is Chiral
0
Ob Score
37.99637.9961855637.996186
Suppress
0
Tcm Name
腊梅花
Admet Bbb
0.318
Chi V 3 C
1.51228
Chi V 3 P
7.7287
Es Sum D O
0
Es Sum T N
0
E Adj Equ
462.942
E Adj Mag
664.386
Hba Count
0
Hbd Count
2
Iac Total
68.1039
Jurs Rasa
0.93282
Jurs Rncg
0.17201
Jurs Rncs
0
Jurs Rpcg
0.27734
Jurs Rpcs
2.21056
Jurs Rpsa
0.06717
Jurs Sasa
481.851
Jurs Tasa
449.48
Jurs Tpsa
32.3703
Num Atoms
26
Num Bonds
31
Num Rings
6
Shadow Xy
78.6918
Shadow Xz
56.6983
Shadow Yz
50.8009
Shadow Nu
1.8655
Tcm Name2
LA MEI HUA
V Adj Equ
298.908
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/1351.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.85063
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.0603
Kappa 2 Am
4.81369
Kappa 3 Am
1.5421
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
4
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
18.069
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.702
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
Es Sum S Ch3
4.563
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
7.793
Es Sum Sss N
5.065
Jurs Dpsa 1
-339.833
Jurs Dpsa 3
24.8296
Jurs Fnsa 1
0.85263
Jurs Fnsa 2
-1.43753
Jurs Fnsa 3
-0.04922
Jurs Fpsa 1
0.14736
Jurs Fpsa 2
0.03962
Jurs Fpsa 3
0.00231
Jurs Pnsa 1
410.842
Jurs Pnsa 2
-692.67
Jurs Pnsa 3
-23.7129
Jurs Ppsa 1
71.0087
Jurs Ppsa 3
1.11665
Jurs Wnsa 1
197.964
Jurs Wnsa 2
-333.764
Jurs Wnsa 3
-11.4261
Jurs Wpsa 1
34.2156
Jurs Wpsa 3
0.53805
Num Pi Bonds
0
Tcm Name En
Wintersweet Bud
Admet Psa 2 D
32.325
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.704
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.725
Es Sum Sss Nh
0
Es Sum Ssss C
0.209
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
3.182
Admet Ext Ppb
0.129727
Drug Likeness
0.831
Es Count Aa Ch
8
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
2
Es Count Sss N
2
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
28
Organic Count
26
Rad Of Gyration
2.66435
Shadow Xyfrac
0.54862
Shadow Xzfrac
0.64351
Shadow Yzfrac
0.66071
Strain Energy
49.31
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
346.216
Molecular Sasa
532.416
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.8204
Shadow Ylength
11.1879
Shadow Zlength
6.87238
Admet Bbb Level
1
Isomeric Smiles
CN1CC[C@@]2([C@H]1NC3=CC=CC=C32)[C@@]45CCN([C@@H]4NC6=CC=CC=C56)C
Molecular Savol
462.119
Molecule Weight
346.52
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
2.27435
Admet Solubility
-5.493
Canonical Smiles
CN1CCC2(C1NC3=CC=CC=C32)C45CCN(C4NC6=CC=CC=C56)C
Herb Alias Names
Chimonanthin5545-89-11-Demethylcalycanthidine(-)-ChimonanthineCalycanthidine, 1-demethyl-UNII-97C4UE479O97C4UE479O(3aS,8bS)-8b-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indoleL-Chimonanthine
Minimized Energy
83.43
Molecular Weight
346.220
Molecular Volume
291.2
Molecular Weight
346.469346.47346.5 g/mol
Molecule Formula
C22H26N4
Num Macro Chains
0
Molecular Formula
C22H26N4
Molecular Formula
C22H26N4
Molecular Formula
C22H26N4
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
37.0762
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.672
Admet Ext Hepatotoxic
-7.20085
Admet Unknown Alog P98
0
Molecular Surface Area
343.81
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
30.54
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.069
Admet Ext Ppb Applicability#Md
9.39801
Fda Maximum Daily Dose (Fdamdd)
0.951
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
7.97343
Admet Ext Ppb Applicability#Mdpvalue
0.9842
Molecular Fractional Polar Surface Area
0.088
Admet Ext Hepatotoxic Applicability#Md
8.14451
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.780834
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.844026
Quantitative Estimate Of Drug Likeness（Qed）
0.831