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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 43975
- Core Entity Id
- 86986
- Source Entity Count
- 1
- Preferred Name
- 1-5methylkakuol
- Name En
- Pubchem Id
- 13672435
- Smiles Canonical
- CCC(=O)c1cc2c(cc1OC)OCO2
- Molecular Formula
- C11H12O4
- Molecular Weight
- 208.2110
- Inchikey
- XPHIRVUYIBXETG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H12O4/c1-3-8(12)7-4-10-11(15-6-14-10)5-9(7)13-2/h4-5H,3,6H2,1-2H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.9880
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 44.7600
- Molecular Volume
- 164.2900
- Alogp
- 1.9880
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-5methylkakuol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-5methylkakuol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,5-dimethoxytoluene3 (=1,3-dimethoxy-5-methylbenzene)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
细辛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
汉城细辛 Asarum sieboldii
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wild ginger (xi xin)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,5-dimethoxytoluene3 (=1,3-dimethoxy-5-methylbenzene)细辛汉城细辛 Asarum sieboldiiWild ginger (xi xin)1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN013373TCMBANKIN000821
Etcm Ingredient
1-5methylkakuol
Itcmdb Generated
ITX-INGREDIENT-D4AE65210A0AITX-INGREDIENT-E089DBDE1097ITX-INGREDIENT-A69AC277B506
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.05656
Jx
2.36715
Jy
2.52275
Bic
0.70722
Cic
0.85032
Phi
2.81406
Sic
0.78235
Log D
1.988
Sc 0
15
Sc 1
16
Sc 2
22
Alog P
1.988
Chi 0
10.8365
Chi 1
7.25755
Chi 2
6.14018
Pmi X
68.0395
Energy
33.32
Sc 3 C
5
Sc 3 P
30
Smiles
c1(C(=O)C([H])([H])C([H])([H])[H])c(OC([H])([H])[H])c([H])c(OC([H])([H])O2)c2c1[H]
Zagreb
76
37 Flag
37
Chi 3 C
0.87178
Chi 3 P
5.50163
Chi V 0
8.7019
Chi V 1
4.76745
Chi V 2
3.18248
C Count
11
Kappa 1
11.4844
Kappa 2
4.88842
Kappa 3
2.24
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
53.317
Chi 3 Ch
0
Dipole X
1.24675
Dipole Y
-1.17484
Dipole Z
0
Iac Mean
1.45587
Is Chiral
0
Tcm Name
细辛
Admet Bbb
-0.237
Chi V 3 C
0.32111
Chi V 3 P
2.31622
Es Sum D O
11.616
Es Sum T N
0
E Adj Equ
169.466
E Adj Mag
240.215
Hba Count
4
Hbd Count
0
Iac Total
39.3087
Jurs Rasa
0.74577
Jurs Rncg
0.25853
Jurs Rncs
2.60389
Jurs Rpcg
0.22431
Jurs Rpcs
1.73372
Jurs Rpsa
0.25422
Jurs Sasa
369.2
Jurs Tasa
275.34
Jurs Tpsa
93.86
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
59.8742
Shadow Xz
33.4166
Shadow Yz
23.2584
Shadow Nu
3.49948
Tcm Name2
汉城细辛或货细辛
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/细辛/汉城细辛或货细辛/structure/1-5methylkakuol.mol2
Chi V 3 Ch
0
Dipole Mag
1.71307
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
15.536
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.2933
Kappa 2 Am
4.10082
Kappa 3 Am
1.78954
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.359
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.308
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.032
Es Sum S Ch3
3.343
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
9.51318
Jurs Dpsa 3
47.7974
Jurs Fnsa 1
0.48711
Jurs Fnsa 2
-0.6566
Jurs Fnsa 3
-0.09012
Jurs Fpsa 1
0.51288
Jurs Fpsa 2
0.37689
Jurs Fpsa 3
0.03934
Jurs Pnsa 1
179.843
Jurs Pnsa 2
-242.415
Jurs Pnsa 3
-33.2715
Jurs Ppsa 1
189.357
Jurs Ppsa 3
14.5259
Jurs Wnsa 1
66.3982
Jurs Wnsa 2
-89.4995
Jurs Wnsa 3
-12.2838
Jurs Wpsa 1
69.9104
Jurs Wpsa 3
5.36294
Num Pi Bonds
0
Tcm Name En
Wild ginger (xi xin)
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
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
0.637
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
1.988
Admet Ext Ppb
1.93203
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
0
Es Count Dss C
1
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
10
Organic Count
15
Rad Of Gyration
2.56628
Shadow Xyfrac
0.58143
Shadow Xzfrac
0.82592
Shadow Yzfrac
0.7904
Strain Energy
22.24
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
208.074
Molecular Sasa
386.971
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.8991
Shadow Ylength
8.65411
Shadow Zlength
3.40023
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
2
Molecular Savol
340
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.788034
Admet Solubility
-2.896
Minimized Energy
11.08
Molecular Weight
208.070
Molecular Volume
164.29
Molecular Weight
208.211
Num Macro Chains
0
Molecular Formula
C11H12O4
Molecular Formula
C11H12O4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
16
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
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.735
Admet Ext Hepatotoxic
-0.786766
Admet Unknown Alog P98
0
Molecular Surface Area
216.2
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
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
0.159
Admet Ext Ppb Applicability#Md
8.38401
Fda Maximum Daily Dose (Fdamdd)
0.068
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.3874
Admet Ext Ppb Applicability#Mdpvalue
0.999859
Molecular Fractional Polar Surface Area
0.207
Admet Ext Hepatotoxic Applicability#Md
8.5381
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001255
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.687346
Quantitative Estimate Of Drug Likeness（Qed）
0.713