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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 55278
- Core Entity Id
- 98289
- Source Entity Count
- 1
- Preferred Name
- Jatamansin
- Name En
- Pubchem Id
- 163073996
- Smiles Canonical
- C=C(O[C@H]1Cc2c(ccc3ccc(=O)oc23)OC1(C)C)/C(C)=C\C
- Molecular Formula
- C20H22O4
- Molecular Weight
- 326.3860
- Inchikey
- JMQSXOUTISUKMD-NYDKFZDJSA-N
- Inchi
- InChI=1S/C20H22O4/c1-6-12(2)13(3)22-17-11-15-16(24-20(17,4)5)9-7-14-8-10-18(21)23-19(14)15/h6-10,17H,3,11H2,1-2,4-5H3/b12-6-/t17-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.3390
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 44.7600
- Molecular Volume
- 276.4500
- Alogp
- 4.3390
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Jatamansin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Jatamansin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Jatamansin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
高当归;甘松;匙叶甘松;岩凤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAO DANG GUI;GAN SONG;Niphogeton ternata;YAN FENG;SHI YE GAN SONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
High Ligusticum*;Chinese Nardostachys;Spoonleaf Nardostachys;Buchtorm Libanotis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
高当归;甘松;匙叶甘松;岩凤GAO DANG GUI;GAN SONG;Niphogeton ternata;YAN FENG;SHI YE GAN SONGHigh Ligusticum*;Chinese Nardostachys;Spoonleaf Nardostachys;Buchtorm Libanotis
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN053370
Etcm Ingredient
Jatamansin
Itcmdb Generated
ITX-INGREDIENT-25395FE34885ITX-INGREDIENT-39B0E4232A7D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.88684
Jx
1.89658
Jy
1.98397
Bic
0.77052
Cic
0.69812
Phi
4.29979
Sic
0.84773
Log D
4.339
Sc 0
24
Sc 1
26
Sc 2
39
Type
Other ingredients
Alog P
4.339
Chi 0
17.4828
Chi 1
11.3137
Chi 2
11.0673
Pmi X
140.349
Energy
44.9
Sc 3 C
12
Sc 3 P
51
Smiles
c12c(C([H])([H])[C@]([H])(OC(\C(\C([H])([H])[H])=C(/C([H])([H])[H])[H])=C([H])[H])C(C([H])([H])[H])(C([H])([H])[H])O1)c(OC(=O)C([H])=C3[H])c3c([H])c2[H]
Zagreb
130
Chi 3 C
2.56039
Chi 3 P
9.09578
Chi V 0
14.5113
Chi V 1
8.05186
Chi V 2
6.62602
Kappa 1
18.7811
Kappa 2
7.31886
Kappa 3
3.90772
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
94.777
Chi 3 Ch
0
Dipole X
-4.86659
Dipole Y
5.41296
Dipole Z
0.1321
Iac Mean
1.33777
Is Chiral
0
Suppress
0
Tcm Name
高当归;甘松;匙叶甘松;岩凤
Admet Bbb
0.489
Chi V 3 C
1.35813
Chi V 3 P
4.54488
Es Sum D O
11.623
Es Sum T N
0
E Adj Equ
348.78
E Adj Mag
490.261
Hba Count
4
Hbd Count
0
Iac Total
61.5378
Jurs Rasa
0.82758
Jurs Rncg
0.20424
Jurs Rncs
1.75074
Jurs Rpcg
0.37382
Jurs Rpcs
3.43096
Jurs Rpsa
0.17241
Jurs Sasa
521.815
Jurs Tasa
431.849
Jurs Tpsa
89.9662
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
84.2495
Shadow Xz
63.931
Shadow Yz
39.7265
Shadow Nu
1.94973
Tcm Name2
GAO DANG GUI;GAN SONG;Niphogeton ternata;YAN FENG;SHI YE GAN SONG
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/4586.mol2
Reference
6, 661, 1521, 4156
Chi V 3 Ch
0
Dipole Mag
7.28019
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
17.659
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.8341
Kappa 2 Am
6.13012
Kappa 3 Am
3.1618
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.818
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.034
Es Sum Aas N
0
Es Sum D Ch2
3.998
Es Sum Dds N
0
Es Sum Ds Ch
5.147
Es Sum Dss C
1.248
Es Sum S Ch3
7.888
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-345.984
Jurs Dpsa 3
43.9799
Jurs Fnsa 1
0.83151
Jurs Fnsa 2
-1.38364
Jurs Fnsa 3
-0.07483
Jurs Fpsa 1
0.16848
Jurs Fpsa 2
0.1309
Jurs Fpsa 3
0.00945
Jurs Pnsa 1
433.9
Jurs Pnsa 2
-722.003
Jurs Pnsa 3
-39.0458
Jurs Ppsa 1
87.9155
Jurs Ppsa 3
4.93408
Jurs Wnsa 1
226.415
Jurs Wnsa 2
-376.752
Jurs Wnsa 3
-20.3747
Jurs Wpsa 1
45.8757
Jurs Wpsa 3
2.57468
Num Pi Bonds
0
Tcm Name En
High Ligusticum*;Chinese Nardostachys;Spoonleaf Nardostachys;Buchtorm Libanotis
Admet Psa 2 D
44.091
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.585
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.233
Es Sum Sss Nh
0
Es Sum Ssss C
-0.522
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
4.339
Admet Ext Ppb
-0.503687
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
3
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
22
Num Ring Bonds
16
Organic Count
24
Rad Of Gyration
3.51287
Shadow Xyfrac
0.62296
Shadow Xzfrac
0.52403
Shadow Yzfrac
0.57272
Strain Energy
25.47
Es Count Ss Ch2
1
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
326.152
Molecular Sasa
529.137
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.4227
Shadow Ylength
8.76891
Shadow Zlength
7.91018
Admet Bbb Level
1
Molecular Savol
463.543
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.4703
Admet Solubility
-5.701
Minimized Energy
19.43
Molecular Weight
326.150
Molecular Volume
276.45
Molecular Weight
326.386
Molecule Formula
C19H20O5
Num Macro Chains
0
Molecular Formula
C20H22O4
Molecular Formula
C20H22O4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
61.5827
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-5.049
Admet Ext Hepatotoxic
-3.40847
Admet Unknown Alog P98
0
Molecular Surface Area
348.15
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
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
44.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.116
Admet Ext Ppb Applicability#Md
13.2915
Fda Maximum Daily Dose (Fdamdd)
0.694
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.3147
Admet Ext Ppb Applicability#Mdpvalue
0.001972
Molecular Fractional Polar Surface Area
0.128
Admet Ext Hepatotoxic Applicability#Md
13.9235
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000143
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.477