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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 48644
- Core Entity Id
- 91655
- Source Entity Count
- 1
- Preferred Name
- 3'-keto-4'-hydroxy-3',4'-dihydroseselin
- Name En
- Pubchem Id
- 163062968
- Smiles Canonical
- CC1(C)Oc2ccc3ccc(=O)oc3c2[C@@H](O)C1=O
- Molecular Formula
- C14H12O5
- Molecular Weight
- 260.2420
- Inchikey
- MCWPEMKMGFSTFE-LLVKDONJSA-N
- Inchi
- InChI=1S/C14H12O5/c1-14(2)13(17)11(16)10-8(19-14)5-3-7-4-6-9(15)18-12(7)10/h3-6,11,16H,1-2H3/t11-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.4780
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 72.8300
- Molecular Volume
- 193.4500
- Alogp
- 1.4780
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3'-keto-4'-hydroxy-3',4'-dihydroseselin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3'-keto-4'-hydroxy-3',4'-dihydroseselin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
甘松
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Nardostachys jatamansi
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GAN SONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
甘松Nardostachys jatamansiGAN SONG5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN029126
Etcm Ingredient
3'-keto-4'-hydroxy-3',4'-dihydroseselin
Itcmdb Generated
ITX-INGREDIENT-0FFB976DA1BFITX-INGREDIENT-816934396772
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72161
Jx
2.13502
Jy
2.24894
Bic
0.78269
Cic
0.52631
Phi
2.46773
Sic
0.8761
Log D
1.478
Sc 0
19
Sc 1
21
Sc 2
33
Alog P
1.478
Chi 0
13.7841
Chi 1
8.89868
Chi 2
9.09743
Pmi X
95.763
Energy
31.9
Sc 3 C
11
Sc 3 P
45
Smiles
c12c(OC(C([H])([H])[H])(C([H])([H])[H])C(=O)[C@]1([H])O[H])c([H])c([H])c3c2OC(=O)C([H])=C3[H]
Zagreb
108
37 Flag
37
Chi 3 C
2.27879
Chi 3 P
7.67399
Chi V 0
10.467
Chi V 1
5.88166
Chi V 2
5.02931
C Count
14
Kappa 1
13.9592
Kappa 2
4.77685
Kappa 3
2.27555
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
66.93
Chi 3 Ch
0
Dipole X
-2.68536
Dipole Y
-0.2289
Dipole Z
-1.17166
Iac Mean
1.47251
Is Chiral
0
Tcm Name
甘松
Admet Bbb
-0.857
Chi V 3 C
1.09529
Chi V 3 P
3.26845
Es Sum D O
23.354
Es Sum T N
0
E Adj Equ
268.564
E Adj Mag
398.93
Hba Count
4
Hbd Count
1
Iac Total
45.6479
Jurs Rasa
0.6451
Jurs Rncg
0.22072
Jurs Rncs
7.61528
Jurs Rpcg
0.28528
Jurs Rpcs
2.61833
Jurs Rpsa
0.35489
Jurs Sasa
411.092
Jurs Tasa
265.196
Jurs Tpsa
145.896
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
64.3106
Shadow Xz
41.8411
Shadow Yz
29.5297
Shadow Nu
1.97333
Tcm Name2
Nardostachys jatamansi
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/5.理气药(22-22)/甘松/Nardostachys jatamansi/Structure/3'-keto-4'-hydroxy-3',4'-dihydroseselin.mol2
Chi V 3 Ch
0
Dipole Mag
2.93875
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
10.162
Es Sum Ss O
10.677
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.226
Kappa 2 Am
3.83503
Kappa 3 Am
1.74488
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
3.379
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.41
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.869
Es Sum Dss C
-0.996
Es Sum S Ch3
3.18
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-256.999
Jurs Dpsa 3
54.8712
Jurs Fnsa 1
0.81258
Jurs Fnsa 2
-1.39968
Jurs Fnsa 3
-0.11814
Jurs Fpsa 1
0.18741
Jurs Fpsa 2
0.19082
Jurs Fpsa 3
0.01533
Jurs Pnsa 1
334.045
Jurs Pnsa 2
-575.397
Jurs Pnsa 3
-48.5658
Jurs Ppsa 1
77.0469
Jurs Ppsa 3
6.30535
Jurs Wnsa 1
137.323
Jurs Wnsa 2
-236.541
Jurs Wnsa 3
-19.965
Jurs Wpsa 1
31.6734
Jurs Wpsa 3
2.59208
Num Pi Bonds
0
Tcm Name En
GAN SONG
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
73.277
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
1
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.354
Es Sum Sss Nh
0
Es Sum Ssss C
-1.103
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
1.478
Admet Ext Ppb
-1.47272
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
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
Es Count S Ch3
2
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
12
Num Ring Bonds
16
Organic Count
19
Rad Of Gyration
2.71992
Shadow Xyfrac
0.70172
Shadow Xzfrac
0.62241
Shadow Yzfrac
0.63583
Strain Energy
23.17
Es Count Ss Ch2
0
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
260.068
Molecular Sasa
408.243
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.5176
Shadow Ylength
7.95708
Shadow Zlength
5.83662
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
3
Molecular Savol
363.321
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.01976
Admet Solubility
-2.963
Minimized Energy
8.73
Molecular Weight
260.070
Molecular Volume
193.45
Molecular Weight
260.242
Num Macro Chains
0
Molecular Formula
C14H12O5
Molecular Formula
C14H12O5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
117.893
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.621
Admet Ext Hepatotoxic
-1.19897
Admet Unknown Alog P98
0
Molecular Surface Area
248.34
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
72.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.288
Admet Ext Ppb Applicability#Md
13.1372
Fda Maximum Daily Dose (Fdamdd)
0.093
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.2359
Admet Ext Ppb Applicability#Mdpvalue
0.003472
Molecular Fractional Polar Surface Area
0.293
Admet Ext Hepatotoxic Applicability#Md
12.8048
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000173
Admet Ext Hepatotoxic Applicability#Mdpvalue
5e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.726