Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25525
- Core Entity Id
- 31565
- Source Entity Count
- 1
- Preferred Name
- Mallotophenone
- Name En
- Mallotophenone
- Pubchem Id
- 179090
- Smiles Canonical
- CC1=C(C(=C(C(=C1OC)CC2=C(C(=C(C(=C2O)C(=O)C)O)C)OC)O)C(=O)C)O
- Molecular Formula
- C21H24O8
- Molecular Weight
- 404.4150
- Inchikey
- JXSPGOIAWPYMGS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H24O8/c1-8-16(24)14(10(3)22)18(26)12(20(8)28-5)7-13-19(27)15(11(4)23)17(25)9(2)21(13)29-6/h24-27H,7H2,1-6H3
- Isomeric Smiles
- CC1=C(C(=C(C(=C1OC)CC2=C(C(=C(C(=C2O)C(=O)C)O)C)OC)O)C(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.1390
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5400
- Polar Surface Area
- 133.5200
- Molecular Volume
- 334.7600
- Alogp
- 3.2550
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mallotophenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mallotophenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mallotophenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
mallotophenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-[3-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methyl-phenyl)methyl]-2,6-dihydroxy-4-methoxy-5-methyl-phenyl]ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[3-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methyl-phenyl)methyl]-2,6-dihydroxy-4-methoxy-5-methyl-phenyl]ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
98569-63-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
98569-63-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L44JQ
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L44JQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10708
Role
alias
Source
HERB_v2
Preferred
No
Name
C10708
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6657
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6657
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL504060
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL504060
Role
alias
Source
HERB_v2
Preferred
No
Name
CTK3I8167
Role
alias
Source
HERB_v2
Preferred
No
Name
CTK3I8167
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanone, 1,1'-(methylenebis(2,6-dihydroxy-4-methoxy-5-methyl-3,1-phenylene))bis-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanone, 1,1'-(methylenebis(2,6-dihydroxy-4-methoxy-5-methyl-3,1-phenylene))bis-
Role
alias
Source
itcmdb_public
Preferred
No
Name
YV44LJT547
Role
alias
Source
itcmdb_public
Preferred
No
Name
YV44LJT547
Role
alias
Source
HERB_v2
Preferred
No
Name
野梧桐;梧桐叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YE WU TONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Mallotus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-[3-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methyl-phenyl)methyl]-2,6-dihydroxy-4-methoxy-5-methyl-phenyl]ethanone98569-63-2AC1L44JQC10708CHEBI:6657CHEMBL504060CTK3I8167Ethanone, 1,1'-(methylenebis(2,6-dihydroxy-4-methoxy-5-methyl-3,1-phenylene))bis-YV44LJT547野梧桐;梧桐叶YE WU TONGJapanese Mallotus
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034320
Npass
NPC186628
Tcmid
13425
Pub Chem
179090
Tcmbank
TCMBANKIN018559TCMBANKIN056444
Etcm Ingredient
Mallotophenone
Itcmdb Generated
ITX-INGREDIENT-3915BCD5EC91ITX-INGREDIENT-382453D1F65D
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.87488
Jx
2.80603
Jy
2.94679
Bic
0.54781
Cic
1.98309
Phi
6.68947
Sic
0.59178
Log D
3.254
Sc 0
29
Sc 1
30
Sc 2
45
Alog P
3.255
Chi 0
22.2042
Chi 1
13.4874
Chi 2
12.5051
In Ch I
InChI=1S/C21H24O8/c1-8-16(24)14(10(3)22)18(26)12(20(8)28-5)7-13-19(27)15(11(4)23)17(25)9(2)21(13)29-6/h24-27H,7H2,1-6H3
Mol Wt
404.4150000000001
Pmi X
315.472
Energy
96.26
Sc 3 C
14
Sc 3 P
64
Smiles
CC1=C(C(=C(C(=C1OC)CC2=C(C(=C(C(=C2O)C(=O)C)O)C)OC)O)C(=O)C)O
Zagreb
150
Chi 3 C
2.58792
Chi 3 P
10.9152
Chi V 0
17.129
Chi V 1
8.73452
Chi V 2
6.70718
Kappa 1
25.2622
Kappa 2
10.08
Kappa 3
4.62109
Mol Log P
3.139040000000002
Sc 3 Ch
0
Alog P Mr
106.386
Chi 3 Ch
0
Dipole X
0.15273
Dipole Y
0.13417
Dipole Z
0.0449
Iac Mean
1.45852
In Ch Ikey
JXSPGOIAWPYMGS-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
野梧桐;梧桐叶
Chi V 3 C
1.08156
Chi V 3 P
4.9246
Es Sum D O
23.926
Es Sum T N
0
E Adj Equ
422.096
E Adj Mag
584.267
Hba Count
4
Hbd Count
4
Iac Total
77.302
Jurs Rasa
0.6857
Jurs Rncg
0.12868
Jurs Rncs
1.73732
Jurs Rpcg
0.14076
Jurs Rpcs
1.12191
Jurs Rpsa
0.31429
Jurs Sasa
572.727
Jurs Tasa
392.722
Jurs Tpsa
180.006
Num Atoms
29
Num Bonds
30
Num Rings
2
Shadow Xy
113.066
Shadow Xz
50.0936
Shadow Yz
43.5495
Shadow Nu
2.89419
Tcm Name2
YE WU TONG
V Adj Equ
311.942
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/5153.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
0.2082
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
41.972
Es Sum Ss O
10.639
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.8252
Kappa 2 Am
8.49914
Kappa 3 Am
3.73696
Num Hdonors
4
Num Chains
13
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
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.472
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.122
Es Sum S Ch3
8.089
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-141.844
Jurs Dpsa 3
75.3238
Jurs Fnsa 1
0.62383
Jurs Fnsa 2
-1.74351
Jurs Fnsa 3
-0.11032
Jurs Fpsa 1
0.37616
Jurs Fpsa 2
0.43986
Jurs Fpsa 3
0.0212
Jurs Pnsa 1
357.286
Jurs Pnsa 2
-998.553
Jurs Pnsa 3
-63.1799
Jurs Ppsa 1
215.441
Jurs Ppsa 3
12.144
Jurs Wnsa 1
204.627
Jurs Wnsa 2
-571.899
Jurs Wnsa 3
-36.1848
Jurs Wpsa 1
123.389
Jurs Wpsa 3
6.95519
Num Pi Bonds
0
Tcm Name En
Japanese Mallotus
Admet Psa 2 D
135.723
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.202
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
8
Num H Donors
4
Admet Alog P98
3.256
Admet Ext Ppb
-0.034109
Drug Likeness
0.54
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
12
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
8
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
12
Organic Count
29
Rad Of Gyration
3.20706
Shadow Xyfrac
0.72656
Shadow Xzfrac
0.75357
Shadow Yzfrac
0.80994
Strain Energy
66.78
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
404.147
Molecular Sasa
610.692
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8705
Shadow Ylength
11.2193
Shadow Zlength
4.79253
Admet Bbb Level
4
Isomeric Smiles
CC1=C(C(=C(C(=C1OC)CC2=C(C(=C(C(=C2O)C(=O)C)O)C)OC)O)C(=O)C)O
Molecular Savol
536.882
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.04957
Admet Solubility
-4.087
Canonical Smiles
CC1=C(C(=C(C(=C1OC)CC2=C(C(=C(C(=C2O)C(=O)C)O)C)OC)O)C(=O)C)O
Herb Alias Names
98569-63-2CHEBI:6657CHEMBL504060YV44LJT547C107081-[3-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methyl-phenyl)methyl]-2,6-dihydroxy-4-methoxy-5-methyl-phenyl]ethanoneAC1L44JQCTK3I8167Ethanone, 1,1'-(methylenebis(2,6-dihydroxy-4-methoxy-5-methyl-3,1-phenylene))bis-
Minimized Energy
29.48
Molecular Weight
404.150
Molecular Volume
334.76
Molecular Weight
404.4 g/mol
Num Macro Chains
0
Molecular Formula
C21H24O8
Molecular Formula
C21H24O8
Molecular Formula
C21H24O8
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
29
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
224.397
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-3.052
Admet Ext Hepatotoxic
2.57011
Admet Unknown Alog P98
0
Molecular Surface Area
433.42
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
133.52
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.367
Admet Ext Ppb Applicability#Md
11.696
Fda Maximum Daily Dose (Fdamdd)
0.224
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
18.9591
Admet Ext Ppb Applicability#Mdpvalue
0.176261
Molecular Fractional Polar Surface Area
0.308
Admet Ext Hepatotoxic Applicability#Md
11.653
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000635
Quantitative Estimate Of Drug Likeness（Qed）
0.540