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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25472
- Core Entity Id
- 31507
- Source Entity Count
- 1
- Preferred Name
- Mahanimbidine
- Name En
- Pubchem Id
- 375143
- Smiles Canonical
- CC1=CC2=C3C4=C1OC5(CCC(C4C5)C(N3C6=CC=CC=C62)(C)C)C
- Molecular Formula
- C23H25NO
- Molecular Weight
- 331.4590
- Inchikey
- YPSWCORASQDCJM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H25NO/c1-13-11-15-14-7-5-6-8-18(14)24-20(15)19-16-12-23(4,25-21(13)19)10-9-17(16)22(24,2)3/h5-8,11,16-17H,9-10,12H2,1-4H3
- Isomeric Smiles
- CC1=CC2=C3C4=C1OC5(CCC(C4C5)C(N3C6=CC=CC=C62)(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.8864
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5010
- Polar Surface Area
- 14.1600
- Molecular Volume
- 285.3700
- Alogp
- 5.5500
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mahanimbidine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Mahanimbidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mahanimbidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mahanimbidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mahanimbidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
mahanimbidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
九里香;豆叶九里香;小叶九里香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIU LI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Jasminorange;Euchretaleaf Common Jasminorange;Littleleaf Common Jasminorange
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Murrayazoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
25488-37-3
Role
alias
Source
HERB_v2
Preferred
No
Name
25488-37-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6,8,10-hexaene
Role
alias
Source
HERB_v2
Preferred
No
Name
3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6,8,10-hexaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Currayangine
Role
alias
Source
HERB_v2
Preferred
No
Name
Currayangine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Curryangin
Role
alias
Source
HERB_v2
Preferred
No
Name
Curryangin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Curryangine
Role
alias
Source
HERB_v2
Preferred
No
Name
Curryangine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mahanimbidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mahanimbidin
Role
alias
Source
HERB_v2
Preferred
No
Name
Murrayazoline
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC654277
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC654277
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
九里香;豆叶九里香;小叶九里香JIU LI XIANGCommon Jasminorange;Euchretaleaf Common Jasminorange;Littleleaf Common Jasminorange(+)-Murrayazoline25488-37-33,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6,8,10-hexaeneCurrayangineCurryanginCurryangineMahanimbidinMurrayazolineNSC654277
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034261
Tcmid
13390
Sym Map
SMIT25291
Pub Chem
375143
Tcmbank
TCMBANKIN021396TCMBANKIN050952
Etcm Ingredient
Mahanimbidine
Itcmdb Generated
ITX-INGREDIENT-50132AB5AB24ITX-INGREDIENT-AE2DFC68C57BITX-INGREDIENT-DC9D786F95B2
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.00385
Jx
1.85881
Jy
1.89739
Bic
0.76572
Cic
0.63999
Phi
2.37055
Sic
0.86218
Log D
5.547
Sc 0
25
Sc 1
30
Sc 2
51
Type
Other ingredients
Alog P
5.55
Chi 0
17.1375
Chi 1
11.9064
Chi 2
12.6826
In Ch I
InChI=1S/C23H25NO/c1-13-11-15-14-7-5-6-8-18(14)24-20(15)19-16-12-23(4,25-21(13)19)10-9-17(16)22(24,2)3/h5-8,11,16-17H,9-10,12H2,1-4H3
Mol Wt
331.4590000000001
Pmi X
179.071
Energy
171.1
Sc 3 C
18
Sc 3 P
79
Smiles
CC1=CC2=C3C4=C1OC5(CCC(C4C5)C(N3C6=CC=CC=C62)(C)C)Cc1([H])c([H])c2c(n3c(c([C@]([H])([C@@]([H])(C([H])([H])C4([H])[H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]4(C([H])([H])[H])O5)c5c(C([H])([H])[H])c6[H])c26)c([H])c1[H]
Zagreb
162
Chi 3 C
3.18987
Chi 3 P
11.4507
Chi V 0
15.5182
Chi V 1
9.66805
Chi V 2
9.3464
Kappa 1
16
Kappa 2
4.88119
Kappa 3
1.86124
Mol Log P
5.886420000000004
Sc 3 Ch
0
Version
v2
Alog P Mr
101.304
Chi 3 Ch
0
Dipole X
-1.71597
Dipole Y
-0.69727
Dipole Z
0.10452
Iac Mean
1.24108
In Ch Ikey
YPSWCORASQDCJM-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
九里香;豆叶九里香;小叶九里香
Admet Bbb
1.335
Chi V 3 C
2.23514
Chi V 3 P
7.45716
Es Sum D O
0
Es Sum T N
0
E Adj Equ
458.9
E Adj Mag
680.587
Hba Count
1
Hbd Count
0
Iac Total
62.0545
Jurs Rasa
0.9693
Jurs Rncg
0.30012
Jurs Rncs
4.43774
Jurs Rpcg
0.32075
Jurs Rpcs
1.85928
Jurs Rpsa
0.03069
Jurs Sasa
488.879
Jurs Tasa
473.874
Jurs Tpsa
15.0049
Num Atoms
25
Num Bonds
30
Num Rings
6
Shadow Xy
86.8242
Shadow Xz
51.9967
Shadow Yz
41.286
Shadow Nu
2.31798
Tcm Name2
JIU LI XIANG
V Adj Equ
285.116
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/5129.mol2
Reference
11, 1339, 1521
Chi V 3 Ch
0
Dipole Mag
1.85516
Es Sum Aa N
5.825
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
6.615
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.3779
Kappa 2 Am
4.12187
Kappa 3 Am
1.51992
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
5
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.976
Es Sum Aa Nh
0
Es Sum Aaa C
4.907
Es Sum Aas C
3.791
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
9.213
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-432.362
Jurs Dpsa 3
24.6888
Jurs Fnsa 1
0.94219
Jurs Fnsa 2
-1.06493
Jurs Fnsa 3
-0.04885
Jurs Fpsa 1
0.0578
Jurs Fpsa 2
0.01509
Jurs Fpsa 3
0.00165
Jurs Pnsa 1
460.621
Jurs Pnsa 2
-520.622
Jurs Pnsa 3
-23.8796
Jurs Ppsa 1
28.2586
Jurs Ppsa 3
0.8093
Jurs Wnsa 1
225.188
Jurs Wnsa 2
-254.521
Jurs Wnsa 3
-11.6742
Jurs Wpsa 1
13.815
Jurs Wpsa 3
0.39565
Num Pi Bonds
0
Tcm Name En
Common Jasminorange;Euchretaleaf Common Jasminorange;Littleleaf Common Jasminorange
Admet Psa 2 D
14.278
Es Count Aa N
1
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.46
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.153
Es Sum Sss Nh
0
Es Sum Ssss C
-0.111
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
5.55
Admet Ext Ppb
5.07181
Drug Likeness
0.501
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
4
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
0
Es Count S Ch3
4
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
25
Num Ring Bonds
26
Organic Count
25
Rad Of Gyration
3.0898
Shadow Xyfrac
0.59213
Shadow Xzfrac
0.67421
Shadow Yzfrac
0.65266
Strain Energy
86.29
Es Count Ss Ch2
3
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
331.194
Molecular Sasa
510.196
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.3704
Shadow Ylength
10.9668
Shadow Zlength
5.7681
Admet Bbb Level
0
Isomeric Smiles
CC1=CC2=C3C4=C1OC5(CCC(C4C5)C(N3C6=CC=CC=C62)(C)C)C
Molecular Savol
443.923
Num Atom Classes
24
Num Bridge Bonds
21
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.52026
Admet Solubility
-8.535
Canonical Smiles
CC1=CC2=C3C4=C1OC5(CCC(C4C5)C(N3C6=CC=CC=C62)(C)C)C
Herb Alias Names
CurryangineCurrayangineCurryangin3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6,8,10-hexaene25488-37-3Murrayazoline(+)-MurrayazolineMahanimbidinNSC654277
Minimized Energy
84.81
Molecular Weight
331.190
Molecular Volume
285.37
Molecular Weight
331.4 g/mol331.451
Num Macro Chains
0
Molecular Formula
C23H25NO
Molecular Formula
C23H25NO
Molecular Formula
C23H25NO
Num Rotatable Bonds
0
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
25
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
36.9077
Num Bridge Head Atoms
8
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-7.688
Admet Ext Hepatotoxic
2.67002
Admet Unknown Alog P98
0
Molecular Surface Area
331.96
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
0
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
14.16
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.072
Admet Ext Ppb Applicability#Md
12.7289
Fda Maximum Daily Dose (Fdamdd)
0.947
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
18.8278
Admet Ext Ppb Applicability#Mdpvalue
0.013574
Molecular Fractional Polar Surface Area
0.042
Admet Ext Hepatotoxic Applicability#Md
15.7434
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.501