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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 44126
- Core Entity Id
- 87137
- Source Entity Count
- 1
- Preferred Name
- Mahanimbicine
- Name En
- Pubchem Id
- 124308276
- Smiles Canonical
- CC(C)=CCC[C@@]1(C)C=Cc2c(ccc3c2[nH]c2ccc(C)cc23)O1
- Molecular Formula
- C23H25NO
- Molecular Weight
- 331.4510
- Inchikey
- YZBKHDJPIAYXQH-QHCPKHFHSA-N
- Inchi
- InChI=1S/C23H25NO/c1-15(2)6-5-12-23(4)13-11-18-21(25-23)10-8-17-19-14-16(3)7-9-20(19)24-22(17)18/h6-11,13-14,24H,5,12H2,1-4H3/t23-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 6.4900
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 25.0200
- Molecular Volume
- 284.6800
- Alogp
- 6.4900
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mahanimbicine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mahanimbicine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mahanimbicine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
小叶九里香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO YE JIU LI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Littleleaf Common Jasminorange
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
小叶九里香XIAO YE JIU LI XIANGLittleleaf Common Jasminorange
Cross References
Trusted external identifiers retained for this final record.
Sym Map
SMIT25290
Tcmbank
TCMBANKIN013917
Etcm Ingredient
Mahanimbicine
Itcmdb Generated
ITX-INGREDIENT-3DABC6FCC12CITX-INGREDIENT-CDEA4091949EITX-INGREDIENT-ECB7EF5EEEA2
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.00385
Jx
1.72172
Jy
1.7568
Bic
0.76572
Cic
0.63999
Phi
3.80757
Sic
0.86218
Log D
6.49
Sc 0
25
Sc 1
28
Sc 2
42
Type
Other ingredients
Alog P
6.49
Chi 0
17.6041
Chi 1
11.9501
Chi 2
11.7464
Pmi X
69.2186
Energy
68.19
Sc 3 C
12
Sc 3 P
56
Smiles
c1(C([H])([H])[H])c([H])c2c(n([H])c3c2c([H])c([H])c(O[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H])=C4[H])c34)c([H])c1[H]
Zagreb
140
Chi 3 C
2.50136
Chi 3 P
9.40933
Chi V 0
15.4413
Chi V 1
9.01812
Chi V 2
7.64218
Kappa 1
18.3673
Kappa 2
7.19727
Kappa 3
3.70408
Sc 3 Ch
0
Version
v2
Alog P Mr
106.631
Chi 3 Ch
0
Dipole X
0.55634
Dipole Y
0.05454
Dipole Z
-0.34637
Iac Mean
1.24108
Is Chiral
0
Suppress
0
Tcm Name
小叶九里香
Admet Bbb
1.473
Chi V 3 C
1.41508
Chi V 3 P
5.06941
Es Sum D O
0
Es Sum T N
0
E Adj Equ
385.13
E Adj Mag
536.955
Hba Count
1
Hbd Count
1
Iac Total
62.0545
Jurs Rasa
0.94231
Jurs Rncg
0.24795
Jurs Rncs
2.28475
Jurs Rpcg
0.33962
Jurs Rpcs
0
Jurs Rpsa
0.05768
Jurs Sasa
565.424
Jurs Tasa
532.807
Jurs Tpsa
32.6174
Num Atoms
25
Num Bonds
28
Num Rings
4
Shadow Xy
93.9458
Shadow Xz
68.9264
Shadow Yz
27.6659
Shadow Nu
3.23296
Tcm Name2
XIAO YE JIU LI XIANG
V Adj Equ
271.958
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/5128.mol2
Reference
1212
Chi V 3 Ch
0
Dipole Mag
0.65761
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
6.392
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.1648
Kappa 2 Am
5.88866
Kappa 3 Am
2.91396
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.861
Es Sum Aa Nh
3.578
Es Sum Aaa C
4.89
Es Sum Aas C
3.411
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
6.719
Es Sum Dss C
1.36
Es Sum S Ch3
8.591
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-496.348
Jurs Dpsa 3
32.2886
Jurs Fnsa 1
0.93891
Jurs Fnsa 2
-1.2689
Jurs Fnsa 3
-0.05532
Jurs Fpsa 1
0.06108
Jurs Fpsa 2
0.01632
Jurs Fpsa 3
0.00179
Jurs Pnsa 1
530.886
Jurs Pnsa 2
-717.465
Jurs Pnsa 3
-31.2758
Jurs Ppsa 1
34.5382
Jurs Ppsa 3
1.01278
Jurs Wnsa 1
300.176
Jurs Wnsa 2
-405.672
Jurs Wnsa 3
-17.6841
Jurs Wpsa 1
19.5288
Jurs Wpsa 3
0.57265
Num Pi Bonds
0
Tcm Name En
Littleleaf Common Jasminorange
Admet Psa 2 D
23.985
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.018
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.241
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
6.491
Admet Ext Ppb
5.76212
Es Count Aa Ch
5
Es Count Aa Nh
1
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
3
Es Count Dss C
1
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 Fragments
1
Num Hydrogens
25
Num Ring Bonds
20
Organic Count
25
Rad Of Gyration
4.31457
Shadow Xyfrac
0.66298
Shadow Xzfrac
0.58821
Shadow Yzfrac
0.63121
Strain Energy
38.44
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
331.194
Molecular Sasa
557.02
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.4637
Shadow Ylength
7.28024
Shadow Zlength
6.02038
Admet Bbb Level
0
Molecular Savol
486.611
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.814193
Admet Solubility
-8.144
Minimized Energy
29.75
Molecular Weight
331.190
Molecular Volume
284.68
Molecular Weight
331.451
Num Macro Chains
0
Molecular Formula
C23H25NO
Molecular Formula
C23H25NO
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
25
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
44.0028
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-8.019
Admet Ext Hepatotoxic
-4.66221
Admet Unknown Alog P98
0
Molecular Surface Area
358.48
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
25.02
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.078
Admet Ext Ppb Applicability#Md
14.8816
Fda Maximum Daily Dose (Fdamdd)
0.884
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
21.726
Admet Ext Ppb Applicability#Mdpvalue
1e-06
Molecular Fractional Polar Surface Area
0.069
Admet Ext Hepatotoxic Applicability#Md
14.7099
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.541