IngredientID 3170
3,3'-diacetyl-4,4'-dimethoxy-2,2',6,6'-tetrahydroxy diphenyl methane
C19H20O8
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Herb: 5Ingredient: 1Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3170
- Core Entity Id
- 6711
- Source Entity Count
- 1
- Preferred Name
- 3,3'-diacetyl-4,4'-dimethoxy-2,2',6,6'-tetrahydroxy diphenyl methane
- Name En
- Pubchem Id
- 5316623
- Smiles Canonical
- COc1cc(O)c(Cc2c(O)cc(OC)c(C(C)=O)c2O)c(O)c1C(C)=O
- Molecular Formula
- C19H20O8
- Molecular Weight
- 376.3610
- Inchikey
- SLIVGKVXFMMUFR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H20O8/c1-8(20)16-14(26-3)6-12(22)10(18(16)24)5-11-13(23)7-15(27-4)17(9(2)21)19(11)25/h6-7,22-25H,5H2,1-4H3
- Isomeric Smiles
- CC(=O)C1=C(C=C(C(=C1O)CC2=C(C(=C(C=C2O)OC)C(=O)C)O)O)OC
- Cas Id
- 142382-28-3
- Ob Score
- Mol Logp
- 2.5222
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5650
- Polar Surface Area
- 133.5200
- Molecular Volume
- 299.7800
- Alogp
- 2.2830
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,3'-Diacetyl-4,4'-dimethoxy-2,2',6,6'-tetrahydroxy diphenyl methane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,3'-diacetyl-4,4'-dimethoxy-2,2',6,6'-tetrahydroxy diphenyl methane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,3'-diacetyl-4,4'-dimethoxy-2,2',6,6'-tetrahydroxy diphenyl methane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
月腺大戟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUE XIAN DA JI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
EbracteoIate Euphorbia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,1'-(Methylenebis(2,4-dihydroxy-6-methoxy-3,1-phenylene))bis(ethan-1-one)
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,1'-(Methylenebis(2,4-dihydroxy-6-methoxy-3,1-phenylene))bis(ethan-1-one)
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[3-[(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)methyl]-2,4-dihydroxy-6-methoxyphenyl]ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[3-[(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)methyl]-2,4-dihydroxy-6-methoxyphenyl]ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
142382-28-3
Role
alias
Source
HERB_v2
Preferred
No
Name
142382-28-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040735852
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040735852
Role
alias
Source
itcmdb_public
Preferred
No
Name
Didemethylpseudoaspidin AA
Role
alias
Source
itcmdb_public
Preferred
No
Name
Didemethylpseudoaspidin AA
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8049
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8049
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,1'-Bis(2,6-Dihydroxy-3-Acetyl-4-Methoxy-Phenyl)Methane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,1'-Bis(2,6-dihydroxy-3-acetyl-4-methoxyphenyl)methane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,1'-bis(2,6-dihydroxy-3-acetyl-4-methoxy-phenyl)methane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
didemethylpseudoaspidin aa
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
月腺大戟YUE XIAN DA JIEbracteoIate Euphorbia1,1'-(Methylenebis(2,4-dihydroxy-6-methoxy-3,1-phenylene))bis(ethan-1-one)1-[3-[(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)methyl]-2,4-dihydroxy-6-methoxyphenyl]ethanone142382-28-3AKOS040735852Didemethylpseudoaspidin AAFS-80491,1'-Bis(2,6-Dihydroxy-3-Acetyl-4-Methoxy-Phenyl)Methane1,1'-Bis(2,6-dihydroxy-3-acetyl-4-methoxyphenyl)methane
Cross References
Trusted external identifiers retained for this final record.
Cas
142382-28-3
Herb
HBIN007165HBIN000374HBIN023733
Npass
NPC117774
Tcmid
244230888
Sym Map
SMIT14486
Tcm Id
4935
Pub Chem
5316623
Tcmbank
TCMBANKIN012960TCMBANKIN007907TCMBANKIN058921
Etcm Ingredient
1,1'-Bis(2,6-dihydroxy-3-acetyl-4-methoxyphenyl)methane
Itcmdb Generated
ITX-INGREDIENT-B9CC3B558219ITX-INGREDIENT-1E4DCCDB02F7
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.43971
Jx
2.60926
Jy
2.74745
Bic
0.66533
Cic
1.31517
Phi
6.21688
Sic
0.7234
Log D
1.75
Sc 0
27
Sc 1
28
Sc 2
41
Type
Other ingredients
Alog P
2.283
Chi 0
20.4637
Chi 1
12.6323
Chi 2
11.687
In Ch I
InChI=1S/C19H20O8/c1-8(20)16-14(26-3)6-12(22)10(18(16)24)5-11-13(23)7-15(27-4)17(9(2)21)19(11)25/h6-7,22-25H,5H2,1-4H3
Mol Wt
376.3610000000001
Pmi X
172.292
Cas Id
142382-28-3
Energy
55.26
Sc 3 C
12
Sc 3 P
56
Smiles
c1(OC([H])([H])[H])c(C(=O)C([H])([H])[H])c(O[H])c(C([H])([H])c(c(O[H])c([H])c(OC([H])([H])[H])c2C(=O)C([H])([H])[H])c2O[H])c(O[H])c1[H]
Zagreb
138
Chi 3 C
2.35069
Chi 3 P
9.59715
Chi V 0
15.2837
Chi V 1
7.88922
Chi V 2
5.88937
Kappa 1
23.2806
Kappa 2
9.66686
Kappa 3
4.77551
Mol Log P
2.522200000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
96.303
Chi 3 Ch
0
Dipole X
-0.81726
Dipole Y
-1.44057
Dipole Z
-0.02588
Iac Mean
1.48758
In Ch Ikey
SLIVGKVXFMMUFR-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
月腺大戟
Chi V 3 C
0.86465
Chi V 3 P
4.18961
Es Sum D O
23.682
Es Sum T N
0
E Adj Equ
378.974
E Adj Mag
521.319
Hba Count
4
Hbd Count
4
Iac Total
69.9165
Jurs Rasa
0.63522
Jurs Rncg
0.13213
Jurs Rncs
3.48274
Jurs Rpcg
0.14494
Jurs Rpcs
1.19029
Jurs Rpsa
0.36477
Jurs Sasa
553.981
Jurs Tasa
351.904
Jurs Tpsa
202.078
Num Atoms
27
Num Bonds
28
Num Rings
2
Shadow Xy
101.948
Shadow Xz
55.6805
Shadow Yz
33.975
Shadow Nu
3.10985
Tcm Name2
YUE XIAN DA JI
V Adj Equ
284.941
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/2226.mol2
Reference
678
Chi V 3 Ch
0
Dipole Mag
1.65644
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
41.368
Es Sum Ss O
10.002
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.8471
Kappa 2 Am
8.05176
Kappa 3 Am
3.81014
Num Hdonors
4
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
2.296
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.479
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.004
Es Sum S Ch3
4.99
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-132.277
Jurs Dpsa 3
80.3437
Jurs Fnsa 1
0.61938
Jurs Fnsa 2
-1.68953
Jurs Fnsa 3
-0.12283
Jurs Fpsa 1
0.38061
Jurs Fpsa 2
0.4322
Jurs Fpsa 3
0.0222
Jurs Pnsa 1
343.129
Jurs Pnsa 2
-935.967
Jurs Pnsa 3
-68.045
Jurs Ppsa 1
210.852
Jurs Ppsa 3
12.2987
Jurs Wnsa 1
190.087
Jurs Wnsa 2
-518.508
Jurs Wnsa 3
-37.6957
Jurs Wpsa 1
116.808
Jurs Wpsa 3
6.81326
Num Pi Bonds
0
Tcm Name En
EbracteoIate Euphorbia
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
-0.358
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
2.283
Admet Ext Ppb
-1.57038
Drug Likeness
0.565
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
4
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
20
Num Ring Bonds
12
Organic Count
27
Rad Of Gyration
3.45193
Shadow Xyfrac
0.7224
Shadow Xzfrac
0.7241
Shadow Yzfrac
0.74869
Strain Energy
49.46
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
376.116
Molecular Sasa
571.701
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.464
Shadow Ylength
9.12584
Shadow Zlength
4.97257
Admet Bbb Level
4
Isomeric Smiles
CC(=O)C1=C(C=C(C(=C1O)CC2=C(C(=C(C=C2O)OC)C(=O)C)O)O)OC
Molecular Savol
505.057
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.904765
Admet Solubility
-3.12
Canonical Smiles
CC(=O)C1=C(C=C(C(=C1O)CC2=C(C(=C(C=C2O)OC)C(=O)C)O)O)OC
Herb Alias Names
Didemethylpseudoaspidin AA142382-28-31-[3-[(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)methyl]-2,4-dihydroxy-6-methoxyphenyl]ethanone1-{3-[(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)methyl]-2,4-dihydroxy-6-methoxyphenyl}ethanoneAKOS040735852FS-80491,1'-(Methylenebis(2,4-dihydroxy-6-methoxy-3,1-phenylene))bis(ethan-1-one)
Minimized Energy
5.8
Molecular Weight
376.120
Molecular Volume
299.78
Molecular Weight
376.357
Molecule Formula
C19H20O8
Num Macro Chains
0
Molecular Formula
C19H20O8
Molecular Formula
C19H20O8
Molecular Formula
C19H20O8
Num Rotatable Bonds
6
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
224.397
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-2.339
Admet Ext Hepatotoxic
2.30358
Admet Unknown Alog P98
0
Molecular Surface Area
390.69
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
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
0.392
Admet Ext Ppb Applicability#Md
10.7157
Fda Maximum Daily Dose (Fdamdd)
0.041
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.9595
Admet Ext Ppb Applicability#Mdpvalue
0.633667
Molecular Fractional Polar Surface Area
0.341
Admet Ext Hepatotoxic Applicability#Md
10.4207
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.033105
Quantitative Estimate Of Drug Likeness（Qed）
0.565