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Herb: 4Ingredient: 1Target: 13Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19481
- Core Entity Id
- 24835
- Source Entity Count
- 1
- Preferred Name
- Fumarprotocetraric acid
- Name En
- Pubchem Id
- 5317419
- Smiles Canonical
- CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3COC(=O)C=CC(=O)O)O)C(=O)O)C)C=O)O
- Molecular Formula
- C22H16O12
- Molecular Weight
- 472.3580
- Inchikey
- VEGGRTFDFMUBPD-ONEGZZNKSA-N
- Inchi
- InChI=1S/C22H16O12/c1-8-5-12(24)10(6-23)19-15(8)22(31)34-20-11(7-32-14(27)4-3-13(25)26)17(28)16(21(29)30)9(2)18(20)33-19/h3-6,24,28H,7H2,1-2H3,(H,25,26)(H,29,30)/b4-3+
- Isomeric Smiles
- CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3COC(=O)/C=C/C(=O)O)O)C(=O)O)C)C=O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.2342
- Num H Donors
- 4
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2070
- Polar Surface Area
- 193.9500
- Molecular Volume
- 331.3300
- Alogp
- 2.8870
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fumarprotocetraric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fumarprotocetraric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fumarprotocetraric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
fumarprotocetraric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
489-50-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
489-50-9
Role
alias
Source
HERB_v2
Preferred
No
Name
5VJ6J3A960
Role
alias
Source
itcmdb_public
Preferred
No
Name
5VJ6J3A960
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL366861
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL366861
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 207-698-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 207-698-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Fumaroprotocetraric Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fumaroprotocetraric Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 249984
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-249984
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-685588
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-685588
Role
alias
Source
HERB_v2
Preferred
No
Name
fumarprotocetraricacid
Role
alias
Source
TCMBank
Preferred
No
Name
纵卷石蕊;石蕊;金刷把
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZONG JUAN SHI RUI;SHI RUI;JIN SHUA BA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Reindeer Moss;Fallax Cladonia Lichen
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid489-50-95VJ6J3A960CHEMBL366861EINECS 207-698-8Fumaroprotocetraric AcidNSC 249984NSC-249984NSC-685588fumarprotocetraricacid纵卷石蕊;石蕊;金刷把ZONG JUAN SHI RUI;SHI RUI;JIN SHUA BAReindeer Moss;Fallax Cladonia Lichen
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026830
Npass
NPC181523
Tcmid
309827997
Tcm Id
20048
Pub Chem
5317419
Tcmbank
TCMBANKIN010546TCMBANKIN050763
Etcm Ingredient
Fumarprotocetraric acid
Itcmdb Generated
ITX-INGREDIENT-E0F4868F013DITX-INGREDIENT-C19D6B4C8AA8
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.80776
Jx
2.12957
Jy
2.2733
Bic
0.68178
Cic
1.27969
Phi
7.0435
Sic
0.74846
Log D
-0.236
Sc 0
34
Sc 1
36
Sc 2
53
Alog P
2.887
Chi 0
25.3171
Chi 1
15.9713
Chi 2
15.1372
In Ch I
InChI=1S/C22H16O12/c1-8-5-12(24)10(6-23)19-15(8)22(31)34-20-11(7-32-14(27)4-3-13(25)26)17(28)16(21(29)30)9(2)18(20)33-19/h3-6,24,28H,7H2,1-2H3,(H,25,26)(H,29,30)/b4-3+
Mol Wt
472.3580000000002
Pmi X
400.918
Energy
78.65
Sc 3 C
15
Sc 3 P
72
Smiles
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3COC(=O)C=CC(=O)O)O)C(=O)O)C)C=O)O
Zagreb
178
Chi 3 C
3.02489
Chi 3 P
12.1569
Chi V 0
17.5713
Chi V 1
9.38618
Chi V 2
7.00966
Kappa 1
28.5694
Kappa 2
12.0299
Kappa 3
6.12345
Mol Log P
2.23424
Sc 3 Ch
0
Alog P Mr
112.446
Chi 3 Ch
0
Dipole X
2.5775
Dipole Y
1.61466
Dipole Z
-0.02438
Iac Mean
1.54131
In Ch Ikey
VEGGRTFDFMUBPD-ONEGZZNKSA-N
Is Chiral
0
Tcm Name
纵卷石蕊;石蕊;金刷把
Chi V 3 C
1.01656
Chi V 3 P
4.86924
Es Sum D O
58.629
Es Sum T N
0
E Adj Equ
529.358
E Adj Mag
713.16
Hba Count
8
Hbd Count
2
Iac Total
77.0658
Jurs Rasa
0.39566
Jurs Rncg
0.09633
Jurs Rncs
3.7986
Jurs Rpcg
0.13368
Jurs Rpcs
1.32381
Jurs Rpsa
0.60433
Jurs Sasa
659.262
Jurs Tasa
260.848
Jurs Tpsa
398.414
Num Atoms
34
Num Bonds
36
Num Rings
3
Shadow Xy
129.056
Shadow Xz
55.7422
Shadow Yz
35.7472
Shadow Nu
5.68271
Tcm Name2
ZONG JUAN SHI RUI;SHI RUI;JIN SHUA BA
V Adj Equ
388.93
V Adj Mag
444.235
Mol2 Path
/TCM_database/2003_3d_all/3165.mol2
Reference
6, 5027
Chi V 3 Ch
0
Dipole Mag
3.04159
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
38.9
Es Sum Ss O
15.915
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
24.8838
Kappa 2 Am
9.62388
Kappa 3 Am
4.66872
Num Hdonors
4
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
1
Num Rings8
0
Es Count D O
5
Es Count T N
0
Es Sum Aa Ch
1.132
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-4.472
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.304
Es Sum Dss C
-5.24
Es Sum S Ch3
2.667
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-311.947
Jurs Dpsa 3
133.757
Jurs Fnsa 1
0.73658
Jurs Fnsa 2
-2.75297
Jurs Fnsa 3
-0.17043
Jurs Fpsa 1
0.26341
Jurs Fpsa 2
0.59279
Jurs Fpsa 3
0.03246
Jurs Pnsa 1
485.605
Jurs Pnsa 2
-1814.93
Jurs Pnsa 3
-112.353
Jurs Ppsa 1
173.657
Jurs Ppsa 3
21.4041
Jurs Wnsa 1
320.141
Jurs Wnsa 2
-1196.51
Jurs Wnsa 3
-74.0703
Jurs Wpsa 1
114.486
Jurs Wpsa 3
14.1109
Num Pi Bonds
0
Tcm Name En
Reindeer Moss;Fallax Cladonia Lichen
Admet Psa 2 D
196.556
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
4
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.839
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
12
Num H Donors
4
Admet Alog P98
2.887
Admet Ext Ppb
0.724962
Drug Likeness
0.207
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
11
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
4
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
10
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
17
Organic Count
34
Rad Of Gyration
4.18545
Shadow Xyfrac
0.52279
Shadow Xzfrac
0.84013
Shadow Yzfrac
0.82291
Strain Energy
46.61
Es Count Ss Ch2
1
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
472.064
Molecular Sasa
646.198
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.4176
Shadow Ylength
12.713
Shadow Zlength
3.41695
Admet Bbb Level
4
Isomeric Smiles
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3COC(=O)/C=C/C(=O)O)O)C(=O)O)C)C=O)O
Molecular Savol
581.796
Num Atom Classes
34
Num Bridge Bonds
0
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.49518
Admet Solubility
-5.193
Canonical Smiles
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3COC(=O)C=CC(=O)O)O)C(=O)O)C)C=O)O
Herb Alias Names
489-50-9NSC-685588Fumaroprotocetraric Acid4-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acidNSC-249984CHEMBL3668615VJ6J3A960EINECS 207-698-8NSC 249984
Minimized Energy
32.04
Molecular Weight
472.060
Molecular Volume
331.33
Molecular Weight
472.4 g/mol
Num Macro Chains
0
Molecular Formula
C22H16O12
Molecular Formula
C22H16O12
Molecular Formula
C22H16O12
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
34
Num Explicit Bonds
36
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
7
Molecular Polar Sasa
310.946
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-3.165
Admet Ext Hepatotoxic
-0.324069
Admet Unknown Alog P98
0
Molecular Surface Area
442.13
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
12
Molecular Polar Surface Area
193.95
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.481
Admet Ext Ppb Applicability#Md
12.46
Fda Maximum Daily Dose (Fdamdd)
0.897
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.8375
Admet Ext Ppb Applicability#Mdpvalue
0.02993
Molecular Fractional Polar Surface Area
0.438
Admet Ext Hepatotoxic Applicability#Md
10.9212
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00794
Quantitative Estimate Of Drug Likeness（Qed）
0.207