ITCMDBv1
IngredientID 13268

Butyrylma llotochromene

C26H30O8

Back to Browse

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
13268
Core Entity Id
17915
Source Entity Count
1
Preferred Name
Butyrylma llotochromene
Name En
Pubchem Id
189457
Smiles Canonical
CCCC(=O)c1c(O)c(Cc2c(O)c(C(C)=O)c(O)c(C)c2OC)c(O)c2c1OC(C)(C)C=C2
Molecular Formula
C26H30O8
Molecular Weight
470.5180
Inchikey
KQDGTUWOPKXJII-UHFFFAOYSA-N
Inchi
InChI=1S/C26H30O8/c1-7-8-17(28)19-22(31)15(21(30)14-9-10-26(4,5)34-25(14)19)11-16-23(32)18(13(3)27)20(29)12(2)24(16)33-6/h9-10,29-32H,7-8,11H2,1-6H3
Isomeric Smiles
CCCC(=O)C1=C2C(=C(C(=C1O)CC3=C(C(=C(C(=C3O)C(=O)C)O)C)OC)O)C=CC(O2)(C)C
Cas Id
Ob Score
Mol Logp
4.7864
Num H Donors
4
Num H Acceptors
8
Num Rotatable Bonds
7
Drug Likeness
0.4250
Polar Surface Area
133.5100
Molecular Volume
387.5800
Alogp
4.6960

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Butyrylma llotochromene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Butyrylma llotochromene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Butyrylma llotochromene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
野梧桐
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
Name
1-Butanone, 1-(6-((3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl)-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Butanone, 1-(6-((3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl)-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[6-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]butan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[6-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]butan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
116979-51-2
Role
alias
Source
HERB_v2
Preferred
No
Name
116979-51-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACMC-20d11f
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACMC-20d11f
Role
alias
Source
HERB_v2
Preferred
No
Name
Butyrylmallotochromene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butyrylmallotochromene
Role
alias
Source
HERB_v2
Preferred
No
Name
C08997
Role
alias
Source
HERB_v2
Preferred
No
Name
C08997
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3248
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3248
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL471480
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL471480
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30151615
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30151615
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106002
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106002
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

野梧桐YE WU TONGJapanese Mallotus1-Butanone, 1-(6-((3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl)-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-1-[6-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]butan-1-one116979-51-2ACMC-20d11fButyrylmallotochromeneC08997CHEBI:3248CHEMBL471480DTXSID30151615Q27106002

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN019163
Npass
NPC272844
Tcmid
281030699
Pub Chem
189457
Tcmbank
TCMBANKIN044567

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.5107
Jx
2.26691
Jy
2.36614
Bic
0.63925
Cic
1.57675
Phi
7.23368
Sic
0.69007
Log D
4.018
Sc 0
34
Sc 1
36
Sc 2
55
Alog P
4.696
Chi 0
25.5327
Chi 1
15.8563
Chi 2
15.3305
In Ch I
InChI=1S/C26H30O8/c1-7-8-17(28)19-22(31)15(21(30)14-9-10-26(4,5)34-25(14)19)11-16-23(32)18(13(3)27)20(29)12(2)24(16)33-6/h9-10,29-32H,7-8,11H2,1-6H3
Mol Wt
470.5180000000002
Pmi X
425.382
Energy
77.6
Sc 3 C
18
Sc 3 P
76
Smiles
c1(C([H])([H])[H])c(OC([H])([H])[H])c(C([H])([H])c2c(O[H])c(C([H])=C([H])C(C([H])([H])[H])(C([H])([H])[H])O3)c3c(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])c2O[H])c(O[H])c(C(=O)C([H])([H])[H])c1O[H]
Zagreb
182
Chi 3 C
3.64102
Chi 3 P
12.7511
Chi V 0
20.1979
Chi V 1
11.0017
Chi V 2
8.94756
Kappa 1
28.5694
Kappa 2
11.1709
Kappa 3
5.49584
Mol Log P
4.786420000000004
Sc 3 Ch
0
Alog P Mr
128.501
Chi 3 Ch
0
Dipole X
0.71481
Dipole Y
-0.34889
Dipole Z
0.27569
Iac Mean
1.41534
In Ch Ikey
KQDGTUWOPKXJII-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
野梧桐
Chi V 3 C
1.72734
Chi V 3 P
5.94677
Es Sum D O
25.114
Es Sum T N
0
E Adj Equ
543.197
E Adj Mag
745.95
Hba Count
4
Hbd Count
4
Iac Total
90.5818
Jurs Rasa
0.77052
Jurs Rncg
0.1189
Jurs Rncs
1.93655
Jurs Rpcg
0.13252
Jurs Rpcs
0.92822
Jurs Rpsa
0.22947
Jurs Sasa
672.364
Jurs Tasa
518.074
Jurs Tpsa
154.29
Num Atoms
34
Num Bonds
36
Num Rings
3
Shadow Xy
126.939
Shadow Xz
60.3631
Shadow Yz
46.2386
Shadow Nu
2.67136
Tcm Name2
YE WU TONG
V Adj Equ
388.93
V Adj Mag
444.235
Mol2 Path
/TCM_database/2003_3d_all/1041.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
0.84183
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
43.559
Es Sum Ss O
11.339
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
25.8947
Kappa 2 Am
9.49788
Kappa 3 Am
4.51492
Num Hdonors
4
Num Chains
13
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
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
-1.444
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.347
Es Sum Dss C
-0.927
Es Sum S Ch3
9.453
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-336.16
Jurs Dpsa 3
74.5504
Jurs Fnsa 1
0.74998
Jurs Fnsa 2
-2.26932
Jurs Fnsa 3
-0.09673
Jurs Fpsa 1
0.25001
Jurs Fpsa 2
0.31634
Jurs Fpsa 3
0.01415
Jurs Pnsa 1
504.262
Jurs Pnsa 2
-1525.8
Jurs Pnsa 3
-65.0348
Jurs Ppsa 1
168.102
Jurs Ppsa 3
9.5156
Jurs Wnsa 1
339.048
Jurs Wnsa 2
-1025.9
Jurs Wnsa 3
-43.7271
Jurs Wpsa 1
113.026
Jurs Wpsa 3
6.39794
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
0.403
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.764
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
4
Admet Alog P98
4.696
Admet Ext Ppb
2.10285
Drug Likeness
0.425
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
2
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
30
Num Ring Bonds
17
Organic Count
34
Rad Of Gyration
3.75635
Shadow Xyfrac
0.69556
Shadow Xzfrac
0.66965
Shadow Yzfrac
0.67683
Strain Energy
47.26
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
470.194
Molecular Sasa
692.393
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.5176
Shadow Ylength
11.7606
Shadow Zlength
5.80888
Admet Bbb Level
4
Isomeric Smiles
CCCC(=O)C1=C2C(=C(C(=C1O)CC3=C(C(=C(C(=C3O)C(=O)C)O)C)OC)O)C=CC(O2)(C)C
Molecular Savol
607.377
Num Atom Classes
33
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.04982
Admet Solubility
-5.351
Canonical Smiles
CCCC(=O)C1=C2C(=C(C(=C1O)CC3=C(C(=C(C(=C3O)C(=O)C)O)C)OC)O)C=CC(O2)(C)C
Herb Alias Names
Butyrylmallotochromene116979-51-2CHEBI:32481-Butanone, 1-(6-((3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl)-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-ACMC-20d11f1-[6-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]butan-1-oneC08997CHEMBL471480DTXSID30151615Q27106002
Minimized Energy
30.34
Molecular Volume
387.58
Molecular Weight
470.512
Num Macro Chains
0
Molecular Formula
C26H30O8
Molecular Formula
C26H30O8
Num Rotatable Bonds
7
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
2
Num Rotatable Bonds
7
Molecular Polar Sasa
224.397
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-4.316
Admet Ext Hepatotoxic
1.78031
Admet Unknown Alog P98
0
Molecular Surface Area
498.11
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
133.51
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.324
Admet Ext Ppb Applicability#Md
14.2153
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
18.3889
Admet Ext Ppb Applicability#Mdpvalue
3.8e-05
Molecular Fractional Polar Surface Area
0.268
Admet Ext Hepatotoxic Applicability#Md
13.264
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0