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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16982
- Core Entity Id
- 22045
- Source Entity Count
- 1
- Preferred Name
- Dichotomitin
- Name En
- Pubchem Id
- 5316653
- Smiles Canonical
- COC1=CC(=CC(=C1OC)O)C2=COC3=CC4=C(C(=C3C2=O)O)OCO4
- Molecular Formula
- C18H14O8
- Molecular Weight
- 358.3020
- Inchikey
- PFFOGGCBLWTCPM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H14O8/c1-22-12-4-8(3-10(19)17(12)23-2)9-6-24-11-5-13-18(26-7-25-13)16(21)14(11)15(9)20/h3-6,19,21H,7H2,1-2H3
- Isomeric Smiles
- COC1=CC(=CC(=C1OC)O)C2=COC3=CC4=C(C(=C3C2=O)O)OCO4
- Cas Id
- 88509-91-5
- Ob Score
- 12.6310
- Mol Logp
- 2.6171
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7360
- Polar Surface Area
- 103.6800
- Molecular Volume
- 259.6500
- Alogp
- 2.1170
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dichotomitin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dichotomitin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dichotomitin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dichotomitin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dichotomitin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3',4'-Dimethoxy-5,5'-dihydroxy-6,7-(epoxymethanoxy)isoflavone
Role
alias
Source
TCMBank
Preferred
No
Name
3',4'-dimethoxy-5',5-dihydroxy-6,7-methylenedioxyisoflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,3'-Dihydroxy-4',5'-dimethoxy-6,7-methylenedioxyisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,3'-Dihydroxy-4',5'-dimethoxy-6,7-methylenedioxyisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,3'-Dihydroxy-4',5'-dimethoxy-6,7-methylenedioxyisoflavone
Role
alias
Source
TCMBank
Preferred
No
Name
88509-91-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
88509-91-5
Role
alias
Source
TCMBank
Preferred
No
Name
88509-91-5
Role
alias
Source
HERB_v2
Preferred
No
Name
8H-1,3-Dioxolo(4,5-g)(1)benzopyran-8-one, 9-hydroxy-7-(3-hydroxy-4,5-dimethoxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
8H-1,3-Dioxolo(4,5-g)(1)benzopyran-8-one, 9-hydroxy-7-(3-hydroxy-4,5-dimethoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
8H-1,3-Dioxolo[4,5-g][1]benzopyran-8-one,9-hydroxy-7-(3-hydroxy-4,5-dimethoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
9-HYDROXY-7-(3-HYDROXY-4,5-DIMETHOXYPHENYL)-2H-[1,3]DIOXOLO[4,5-G]CHROMEN-8-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
9-hydroxy-7-(3-hydroxy-4,5-dimethoxy-phenyl)pyrano[2,3-f][1,3]benzodioxol-8-one
Role
alias
Source
TCMBank
Preferred
No
Name
9-hydroxy-7-(3-hydroxy-4,5-dimethoxyphenyl)-(1,3)dioxolo(4,5-g)chromen-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-hydroxy-7-(3-hydroxy-4,5-dimethoxyphenyl)-8-pyrano[2,3-f][1,3]benzodioxolone
Role
alias
Source
TCMBank
Preferred
No
Name
9-hydroxy-7-(3-hydroxy-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
Role
alias
Source
TCMBank
Preferred
No
Name
9-hydroxy-7-(3-hydroxy-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSUH9
Role
alias
Source
TCMBank
Preferred
No
Name
AK554330
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030530363
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:188245
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:188245
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID10159578
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID10159578
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10237087
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10237087
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID10237087
Role
alias
Source
HERB_v2
Preferred
No
Name
FT-0718285
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N2120
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2120
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12050420
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD28166494
Role
alias
Source
TCMBank
Preferred
No
Name
dichotomitin
Role
alias
Source
TCMBank
Preferred
No
Name
白花射干
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI HUA SHE GAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Vesper Iris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3',4'-Dimethoxy-5,5'-dihydroxy-6,7-(epoxymethanoxy)isoflavone3',4'-dimethoxy-5',5-dihydroxy-6,7-methylenedioxyisoflavone5,3'-Dihydroxy-4',5'-dimethoxy-6,7-methylenedioxyisoflavone88509-91-58H-1,3-Dioxolo(4,5-g)(1)benzopyran-8-one, 9-hydroxy-7-(3-hydroxy-4,5-dimethoxyphenyl)-8H-1,3-Dioxolo[4,5-g][1]benzopyran-8-one,9-hydroxy-7-(3-hydroxy-4,5-dimethoxyphenyl)-9-HYDROXY-7-(3-HYDROXY-4,5-DIMETHOXYPHENYL)-2H-[1,3]DIOXOLO[4,5-G]CHROMEN-8-ONE9-hydroxy-7-(3-hydroxy-4,5-dimethoxy-phenyl)pyrano[2,3-f][1,3]benzodioxol-8-one9-hydroxy-7-(3-hydroxy-4,5-dimethoxyphenyl)-(1,3)dioxolo(4,5-g)chromen-8-one9-hydroxy-7-(3-hydroxy-4,5-dimethoxyphenyl)-8-pyrano[2,3-f][1,3]benzodioxolone9-hydroxy-7-(3-hydroxy-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-oneAC1NSUH9AK554330AKOS030530363CHEBI:188245DTXCID10159578DTXSID10237087FT-0718285HY-N2120LMPK12050420MFCD28166494白花射干BAI HUA SHE GANVesper Iris
Cross References
Trusted external identifiers retained for this final record.
Cas
88509-91-5
Herb
HBIN023674
Npass
NPC57948
Tcmid
5425
Tcmsp
MOL002356
Sym Map
SMIT04612SMIT15036
Tcm Id
4942
Pub Chem
5316653
Tcmbank
TCMBANKIN015474TCMBANKIN055702
Etcm Ingredient
Dichotomitin
Itcmdb Generated
ITX-INGREDIENT-0E0519E0C62AITX-INGREDIENT-D238B9FBC39B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.95006
Jx
1.72594
Jy
1.84294
Bic
0.75824
Cic
0.75037
Phi
4.17338
Sic
0.84036
Log D
2.111
Sc 0
26
Sc 1
29
Sc 2
43
Alog P
2.117
Chi 0
18.4219
Chi 1
12.5452
Chi 2
11.3366
In Ch I
InChI=1S/C18H14O8/c1-22-12-4-8(3-10(19)17(12)23-2)9-6-24-11-5-13-18(26-7-25-13)16(21)14(11)15(9)20/h3-6,19,21H,7H2,1-2H3
Mol Wt
358.3020000000001
Pmi X
131.571
Cas Id
88509-91-5
Energy
57.36
Sc 3 C
11
Sc 3 P
63
Smiles
COC1=CC(=CC(=C1OC)O)C2=COC3=CC4=C(C(=C3C2=O)O)OCO4
Zagreb
144
Chi 3 C
1.80662
Chi 3 P
10.5211
Chi V 0
13.8604
Chi V 1
7.57223
Chi V 2
5.54148
Kappa 1
19.3222
Kappa 2
7.78799
Kappa 3
3.33786
Mol Log P
2.6171
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
87.821
Chi 3 Ch
0
Dipole X
-4.18839
Dipole Y
-8.17083
Dipole Z
-0.00015
Iac Mean
1.51288
In Ch Ikey
PFFOGGCBLWTCPM-UHFFFAOYSA-N
Is Chiral
0
Ob Score
12.63112.6310658712.631066
Suppress
1
Tcm Name
白花射干
Admet Bbb
-1.138
Chi V 3 C
0.66832
Chi V 3 P
4.14767
Es Sum D O
12.944
Es Sum T N
0
E Adj Equ
400.414
E Adj Mag
552.659
Hba Count
6
Hbd Count
2
Iac Total
60.5155
Jurs Rasa
0.60594
Jurs Rncg
0.13319
Jurs Rncs
6.16512
Jurs Rpcg
0.13722
Jurs Rpcs
1.09374
Jurs Rpsa
0.39405
Jurs Sasa
522.161
Jurs Tasa
316.399
Jurs Tpsa
205.762
Num Atoms
26
Num Bonds
29
Num Rings
4
Shadow Xy
96.8263
Shadow Xz
48.6142
Shadow Yz
25.456
Shadow Nu
5.00311
Tcm Name2
BAI HUA SHE GAN
V Adj Equ
285.467
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/2263.mol2
Reference
69
Chi V 3 Ch
0
Dipole Mag
9.18177
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
20.527
Es Sum Ss O
26.173
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.0075
Kappa 2 Am
6.38001
Kappa 3 Am
2.60867
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
4.359
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.696
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.243
Es Sum Dss C
-0.365
Es Sum S Ch3
2.804
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
71.0269
Jurs Dpsa 3
89.4045
Jurs Fnsa 1
0.43198
Jurs Fnsa 2
-1.16145
Jurs Fnsa 3
-0.12752
Jurs Fpsa 1
0.56801
Jurs Fpsa 2
0.83017
Jurs Fpsa 3
0.0437
Jurs Pnsa 1
225.567
Jurs Pnsa 2
-606.462
Jurs Pnsa 3
-66.5828
Jurs Ppsa 1
296.594
Jurs Ppsa 3
22.8217
Jurs Wnsa 1
117.783
Jurs Wnsa 2
-316.671
Jurs Wnsa 3
-34.767
Jurs Wpsa 1
154.87
Jurs Wpsa 3
11.9166
Num Pi Bonds
0
Tcm Name En
Vesper Iris
Admet Psa 2 D
103.582
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
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.052
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
2
Admet Alog P98
2.118
Admet Ext Ppb
-0.709596
Drug Likeness
0.736
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
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
8
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
21
Organic Count
26
Rad Of Gyration
4.41276
Shadow Xyfrac
0.61108
Shadow Xzfrac
0.83979
Shadow Yzfrac
0.80378
Strain Energy
44.03
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
358.069
Molecular Sasa
529.632
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.0183
Shadow Ylength
9.31058
Shadow Zlength
3.40153
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=CC(=C1OC)O)C2=COC3=CC4=C(C(=C3C2=O)O)OCO4
Molecular Savol
471.635
Molecule Weight
358.32
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.20878
Admet Solubility
-3.711
Canonical Smiles
COC1=CC(=CC(=C1OC)O)C2=COC3=CC4=C(C(=C3C2=O)O)OCO4
Herb Alias Names
88509-91-59-hydroxy-7-(3-hydroxy-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one5,3'-Dihydroxy-4',5'-dimethoxy-6,7-methylenedioxyisoflavoneDTXSID102370878H-1,3-Dioxolo(4,5-g)(1)benzopyran-8-one, 9-hydroxy-7-(3-hydroxy-4,5-dimethoxyphenyl)-9-hydroxy-7-(3-hydroxy-4,5-dimethoxyphenyl)-(1,3)dioxolo(4,5-g)chromen-8-oneDTXCID10159578CHEBI:188245HY-N2120
Minimized Energy
13.33
Molecular Weight
358.070
Molecular Volume
259.65
Molecular Weight
358.3
Molecule Formula
C18H14O8
Num Macro Chains
0
Molecular Formula
C18H14O8
Molecular Formula
C18H14O8
Molecular Formula
C18H14O8
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
4612.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
144.647
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.121
Admet Ext Hepatotoxic
3.8826
Admet Unknown Alog P98
0
Molecular Surface Area
332.16
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
103.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.273
Admet Ext Ppb Applicability#Md
10.0351
Fda Maximum Daily Dose (Fdamdd)
0.184
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.523
Admet Ext Ppb Applicability#Mdpvalue
0.896198
Molecular Fractional Polar Surface Area
0.312
Admet Ext Hepatotoxic Applicability#Md
9.16007
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000923
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.378079
Quantitative Estimate Of Drug Likeness（Qed）
0.736