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Herb: 3Ingredient: 1Target: 13Links: 16
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17414
- Core Entity Id
- 22525
- Source Entity Count
- 1
- Preferred Name
- Dirhizomic acid
- Name En
- Pubchem Id
- 94870
- Smiles Canonical
- CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C)OC
- Molecular Formula
- C20H22O7
- Molecular Weight
- 374.3890
- Inchikey
- MIJKZXWOOXIEEU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H22O7/c1-9-8-14(11(3)17(21)15(9)19(22)23)27-20(24)16-10(2)7-13(25-5)12(4)18(16)26-6/h7-8,21H,1-6H3,(H,22,23)
- Isomeric Smiles
- CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C)OC
- Cas Id
- 436-32-8
- Ob Score
- 21.7950
- Mol Logp
- 3.5605
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6090
- Polar Surface Area
- 102.2900
- Molecular Volume
- 299.7800
- Alogp
- 4.5610
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dirhizomic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dirhizomic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dirhizomic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dirhizomic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-(2,4-dimethoxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(2,4-dimethoxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
436-32-8
Role
alias
Source
HERB_v2
Preferred
No
Name
436-32-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
DIFFRACTANIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
DIFFRACTANIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
DIFFRACTOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
DIFFRACTOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diffractaic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diffractaic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Diffractic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Diffractic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Difractaic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Difractaic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dirbizomic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dirbizomic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 5901
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 5901
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diffractaic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
环节松萝 D;松萝 L
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUAN JIE SONG LUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Diffract Usnea Filament
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-(2,4-dimethoxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acid436-32-8DIFFRACTANIC ACIDDIFFRACTOIC ACIDDiffractaic acidDiffractic acidDifractaic acidDirbizomic acidNSC 5901环节松萝 D;松萝 LHUAN JIE SONG LUODiffract Usnea Filament
Cross References
Trusted external identifiers retained for this final record.
Cas
436-32-8
Herb
HBIN024236HBIN023768HBIN023769
Npass
NPC233267
Tcmid
30912387955506
Tcmsp
MOL000213
Sym Map
SMIT02860SMIT19170
Tcm Id
4922
Pub Chem
94870
Tcmbank
TCMBANKIN059830TCMBANKIN054832
Etcm Ingredient
Dirhizomic acid
Itcmdb Generated
ITX-INGREDIENT-46FD4155E66FITX-INGREDIENT-D0E1493CBEF2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.48582
Jx
2.43172
Jy
2.56966
Bic
0.67425
Cic
1.26906
Phi
6.24844
Sic
0.7331
Log D
3.092
Sc 0
27
Sc 1
28
Sc 2
41
Type
Other ingredients
Alog P
4.561
Chi 0
20.4637
Chi 1
12.6323
Chi 2
11.6155
In Ch I
InChI=1S/C20H22O7/c1-9-8-14(11(3)17(21)15(9)19(22)23)27-20(24)16-10(2)7-13(25-5)12(4)18(16)26-6/h7-8,21H,1-6H3,(H,22,23)
Mol Wt
374.3890000000002
Pmi X
149.274
Cas Id
436-32-8
Energy
78.59
Sc 3 C
12
Sc 3 P
56
Smiles
CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C)OC
Zagreb
138
Chi 3 C
2.30942
Chi 3 P
9.85372
Chi V 0
16.0904
Chi V 1
8.14315
Chi V 2
6.16385
Kappa 1
23.2806
Kappa 2
9.66686
Kappa 3
4.77551
Mol Log P
3.560480000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
98.906
Chi 3 Ch
0
Dipole X
-1.43322
Dipole Y
0.42697
Dipole Z
0.00205
Iac Mean
1.44741
In Ch Ikey
MIJKZXWOOXIEEU-UHFFFAOYSA-N
Is Chiral
0
Ob Score
21.79521.79515691
Suppress
0
Tcm Name
环节松萝 D;松萝 L
Chi V 3 C
0.97576
Chi V 3 P
4.42742
Es Sum D O
24.098
Es Sum T N
0
E Adj Equ
378.974
E Adj Mag
521.319
Hba Count
5
Hbd Count
1
Iac Total
70.9232
Jurs Rasa
0.71908
Jurs Rncg
0.14709
Jurs Rncs
4.09772
Jurs Rpcg
0.24722
Jurs Rpcs
2.44812
Jurs Rpsa
0.28091
Jurs Sasa
567.972
Jurs Tasa
408.421
Jurs Tpsa
159.551
Num Atoms
27
Num Bonds
28
Num Rings
2
Shadow Xy
109.224
Shadow Xz
48.6458
Shadow Yz
27.2246
Shadow Nu
5.03692
Tcm Name2
HUAN JIE SONG LUO
V Adj Equ
284.941
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/2286.mol2
Reference
6, 658, 660
Chi V 3 Ch
0
Dipole Mag
1.49546
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
19.377
Es Sum Ss O
16.132
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.8866
Kappa 2 Am
8.07731
Kappa 3 Am
3.82508
Num Hdonors
2
Num Chains
11
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
3.117
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.255
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.936
Es Sum S Ch3
9.454
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-182.013
Jurs Dpsa 3
66.683
Jurs Fnsa 1
0.66023
Jurs Fnsa 2
-1.61441
Jurs Fnsa 3
-0.09151
Jurs Fpsa 1
0.33976
Jurs Fpsa 2
0.41329
Jurs Fpsa 3
0.0259
Jurs Pnsa 1
374.992
Jurs Pnsa 2
-916.937
Jurs Pnsa 3
-51.9711
Jurs Ppsa 1
192.979
Jurs Ppsa 3
14.7119
Jurs Wnsa 1
212.985
Jurs Wnsa 2
-520.794
Jurs Wnsa 3
-29.5181
Jurs Wpsa 1
109.607
Jurs Wpsa 3
8.35596
Num Pi Bonds
0
Tcm Name En
Diffract Usnea Filament
Admet Psa 2 D
103.022
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
2
Es Count Ss O
3
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
7
Num H Donors
2
Admet Alog P98
4.561
Admet Ext Ppb
2.12872
Drug Likeness
0.609
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
10
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
6
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
6
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
12
Organic Count
27
Rad Of Gyration
3.77777
Shadow Xyfrac
0.65021
Shadow Xzfrac
0.83333
Shadow Yzfrac
0.81632
Strain Energy
48.04
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
374.137
Molecular Sasa
583.332
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.1473
Shadow Ylength
9.79639
Shadow Zlength
3.40432
Admet Bbb Level
4
Isomeric Smiles
CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C)OC
Molecular Savol
513.011
Molecule Weight
374.42
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.11043
Admet Solubility
-5.188
Canonical Smiles
CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C)OC
Herb Alias Names
Diffractaic acidDiffractic acid436-32-8Dirbizomic acidDIFFRACTOIC ACIDDIFFRACTANIC ACIDDifractaic acidNSC 59014-(2,4-dimethoxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acid
Minimized Energy
30.55
Molecular Weight
374.140
Molecular Volume
299.78
Molecular Weight
374.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H22O7
Molecular Formula
C20H22O7
Molecular Formula
C20H22O7
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
159.425
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-4.575
Admet Ext Hepatotoxic
4.39733
Admet Unknown Alog P98
0
Molecular Surface Area
404.32
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
102.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.273
Admet Ext Ppb Applicability#Md
11.1013
Fda Maximum Daily Dose (Fdamdd)
0.035
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.1593
Admet Ext Ppb Applicability#Mdpvalue
0.4343
Molecular Fractional Polar Surface Area
0.252
Admet Ext Hepatotoxic Applicability#Md
10.5356
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000018
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.024395
Quantitative Estimate Of Drug Likeness（Qed）
0.609