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Herb: 7Ingredient: 1Target: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14235
- Core Entity Id
- 18991
- Source Entity Count
- 1
- Preferred Name
- Chimaphylin
- Name En
- Pubchem Id
- 101211
- Smiles Canonical
- CC1=CC(=O)c2ccc(C)cc2C1=O
- Molecular Formula
- C12H10O2
- Molecular Weight
- 186.2100
- Inchikey
- YZACZIYTZCJVSN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H10O2/c1-7-3-4-9-10(5-7)12(14)8(2)6-11(9)13/h3-6H,1-2H3
- Isomeric Smiles
- CC1=CC2=C(C=C1)C(=O)C=C(C2=O)C
- Cas Id
- 482-70-2
- Ob Score
- 18.0289
- Mol Logp
- 2.3203
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6230
- Polar Surface Area
- 34.1400
- Molecular Volume
- 149.2000
- Alogp
- 2.6900
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chimaphylin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chimaphylin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Chimaphylin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chimaphylin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Chimaphylin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
红花鹿蹄草;日本鹿蹄草;鹿衔草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG HUA LU TI CAO;LU XIAN CAO;RI BEN LU TI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Redflower Pyrola;Japanese Pyrola ;Chinese PyroIa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1, 2,7-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1, 2,7-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,7-Dimethyl-1,4-naphthoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,7-Dimethyl-1,4-naphthoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,7-dimethyl-1,4-naphthalenedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,7-dimethyl-1,4-naphthalenedione
Role
alias
Source
HERB_v2
Preferred
No
Name
2,7-dimethylnaphthalene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,7-dimethylnaphthalene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
482-70-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
482-70-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHIMAPHILIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
CHIMAPHILIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chimaphilin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chimaphilin
Role
alias
Source
HERB_v2
Preferred
No
Name
Chimaphilin (6CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chimaphilin (6CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-U8Z086618U
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-U8Z086618U
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
红花鹿蹄草;日本鹿蹄草;鹿衔草HONG HUA LU TI CAO;LU XIAN CAO;RI BEN LU TI CAORedflower Pyrola;Japanese Pyrola ;Chinese PyroIa1, 2,7-dimethyl-2,7-Dimethyl-1,4-naphthoquinone2,7-dimethyl-1,4-naphthalenedione2,7-dimethylnaphthalene-1,4-dione482-70-2CHIMAPHILIN [MI]ChimaphilinChimaphilin (6CI)UNII-U8Z086618U
Cross References
Trusted external identifiers retained for this final record.
Cas
482-70-2
Herb
HBIN020312HBIN020311
Npass
NPC173413
Tcmid
247053526
Tcmsp
MOL000563
Sym Map
SMIT02253SMIT03129SMIT14641
Tcm Id
5775
Pub Chem
101211
Tcmbank
TCMBANKIN051028TCMBANKIN059940
Etcm Ingredient
Chimaphylin
Itcmdb Generated
ITX-INGREDIENT-2177156C5A7AITX-INGREDIENT-2C72B6C0F969
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.23592
Jx
2.65293
Jy
2.70827
Bic
0.73672
Cic
0.57142
Phi
1.84497
Sic
0.84991
Log D
2.69
Sc 0
14
Sc 1
15
Sc 2
22
Alog P
2.69
Chi 0
10.2925
Chi 1
6.59222
Chi 2
6.29532
In Ch I
InChI=1S/C12H10O2/c1-7-3-4-9-10(5-7)12(14)8(2)6-11(9)13/h3-6H,1-2H3
Mol Wt
186.21
Pmi X
65.3887
Cas Id
482-70-2
Energy
13.19
Sc 3 C
6
Sc 3 P
29
Smiles
c1(C([H])([H])[H])c([H])c(C(=O)C(C([H])([H])[H])=C([H])C2=O)c2c([H])c1[H]
Zagreb
74
Chi 3 C
1.22469
Chi 3 P
5.26466
Chi V 0
8.12589
Chi V 1
4.47363
Chi V 2
3.56976
Kappa 1
10.5155
Kappa 2
3.86776
Kappa 3
1.88347
Mol Log P
2.320320000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
55.656
Chi 3 Ch
0
Dipole X
-1.77655
Dipole Y
-0.71308
Dipole Z
0.00034
Iac Mean
1.32501
In Ch Ikey
YZACZIYTZCJVSN-UHFFFAOYSA-N
Is Chiral
0
Ob Score
18.0289319718.029
Suppress
1
Tcm Name
红花鹿蹄草;日本鹿蹄草;鹿衔草
Admet Bbb
0.13
Chi V 3 C
0.56529
Chi V 3 P
2.39091
Es Sum D O
23.217
Es Sum T N
0
E Adj Equ
160.414
E Adj Mag
240.215
Hba Count
2
Hbd Count
0
Iac Total
31.8003
Jurs Rasa
0.76715
Jurs Rncg
0.33356
Jurs Rncs
14.4389
Jurs Rpcg
0.42685
Jurs Rpcs
3.40222
Jurs Rpsa
0.23284
Jurs Sasa
347.889
Jurs Tasa
266.886
Jurs Tpsa
81.0025
Num Atoms
14
Num Bonds
15
Num Rings
2
Shadow Xy
55.6163
Shadow Xz
30.6817
Shadow Yz
21.9627
Shadow Nu
3.21989
Tcm Name2
HONG HUA LU TI CAO;LU XIAN CAO;RI BEN LU TI CAO
V Adj Equ
121.02
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/1350.mol2
Reference
6, 658, 660
Chi V 3 Ch
0
Dipole Mag
1.9143
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.87889
Kappa 2 Am
2.90911
Kappa 3 Am
1.32382
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
5.331
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.056
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.402
Es Sum Dss C
0.41
Es Sum S Ch3
3.58
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-285.092
Jurs Dpsa 3
35.9124
Jurs Fnsa 1
0.90974
Jurs Fnsa 2
-0.78882
Jurs Fnsa 3
-0.09396
Jurs Fpsa 1
0.09025
Jurs Fpsa 2
0.03998
Jurs Fpsa 3
0.00927
Jurs Pnsa 1
316.491
Jurs Pnsa 2
-274.419
Jurs Pnsa 3
-32.6873
Jurs Ppsa 1
31.3984
Jurs Ppsa 3
3.22505
Jurs Wnsa 1
110.104
Jurs Wnsa 2
-95.4672
Jurs Wnsa 3
-11.3716
Jurs Wpsa 1
10.9232
Jurs Wpsa 3
1.12196
Num Pi Bonds
0
Tcm Name En
Redflower Pyrola;Japanese Pyrola ;Chinese PyroIa
Admet Psa 2 D
34.601
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
2
Num H Donors
0
Admet Alog P98
2.69
Admet Ext Ppb
2.12008
Drug Likeness
0.623
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
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 Hacceptors
2
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
11
Organic Count
14
Rad Of Gyration
2.07462
Shadow Xyfrac
0.61168
Shadow Xzfrac
0.82424
Shadow Yzfrac
0.77777
Strain Energy
15.38
Es Count Ss Ch2
0
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
186.068
Molecular Sasa
353.562
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.948
Shadow Ylength
8.30498
Shadow Zlength
3.40009
Admet Bbb Level
1
Isomeric Smiles
CC1=CC2=C(C=C1)C(=O)C=C(C2=O)C
Molecular Savol
314.116
Molecule Weight
186.22
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.37793
Admet Solubility
-3.785
Canonical Smiles
CC1=CC2=C(C=C1)C(=O)C=C(C2=O)C
Herb Alias Names
Chimaphilin482-70-22,7-Dimethyl-1,4-naphthoquinone2,7-dimethylnaphthalene-1,4-dioneChimaphilin (6CI)UNII-U8Z086618U1, 2,7-dimethyl-2,7-dimethyl-1,4-naphthalenedioneCHIMAPHILIN [MI]
Minimized Energy
-2.19
Molecular Weight
186.070
Molecular Volume
149.2
Molecular Weight
186.207
Molecule Formula
C12H10O2
Num Macro Chains
0
Molecular Formula
C12H10O2
Molecular Formula
C12H10O2
Molecular Formula
C12H10O2
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
3129.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
70.3297
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.871
Admet Ext Hepatotoxic
-7.2198
Admet Unknown Alog P98
0
Molecular Surface Area
195.74
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
2
Molecular Polar Surface Area
34.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.198
Admet Ext Ppb Applicability#Md
10.0481
Fda Maximum Daily Dose (Fdamdd)
0.911
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.9349
Admet Ext Ppb Applicability#Mdpvalue
0.89294
Molecular Fractional Polar Surface Area
0.174
Admet Ext Hepatotoxic Applicability#Md
9.58287
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.024962
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.201656
Quantitative Estimate Of Drug Likeness（Qed）
0.623