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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39518
- Core Entity Id
- 74353
- Source Entity Count
- 1
- Preferred Name
- 1-hydroxy-2,3,4,5-tetramethoxyxanthone
- Name En
- Pubchem Id
- 5318357
- Smiles Canonical
- COC1=CC=CC2=C1OC3=C(C(=C(C(=C3C2=O)O)OC)OC)OC
- Molecular Formula
- C17H16O7
- Molecular Weight
- 332.3080
- Inchikey
- ZHOIDKZROFMQSS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H16O7/c1-20-9-7-5-6-8-11(18)10-12(19)15(21-2)17(23-4)16(22-3)14(10)24-13(8)9/h5-7,19H,1-4H3
- Isomeric Smiles
- COC1=CC=CC2=C1OC3=C(C(=C(C(=C3C2=O)O)OC)OC)OC
- Cas Id
- 22961-79-1
- Ob Score
- 16.8776
- Mol Logp
- 2.6862
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7350
- Polar Surface Area
- 83.4500
- Molecular Volume
- 251.7600
- Alogp
- 2.6560
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Hydroxy-2,3,4,5-Tetramethoxyxanthone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-Hydroxy-2,3,4,5-tetramethoxyxanthone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-Hydroxy-2,3,4,5-tetramethoxyxanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-hydroxy-2,3,4,5-tetramethoxyxanthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-hydroxy-2,3,4,5-tetramethoxyxanthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-HYDROXY-2,3,4,5-TETRAMETHOXY-9H-XANTHEN-9-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
1-HYDROXY-2,3,4,5-TETRAMETHOXY-9H-XANTHEN-9-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-hydroxy-2,3,4,5-tetramethoxy-9-xanthenone
Role
alias
Source
TCMBank
Preferred
No
Name
1-hydroxy-2,3,4,5-tetramethoxy-xanthen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-hydroxy-2,3,4,5-tetramethoxy-xanthone
Role
alias
Source
TCMBank
Preferred
No
Name
1-hydroxy-2,3,4,5-tetramethoxyxanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-hydroxy-2,3,4,5-tetramethoxyxanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
22961-79-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
22961-79-1
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Xanthen-9-one, 1-hydroxy-2,3,4,5-tetramethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Xanthen-9-one, 1-hydroxy-2,3,4,5-tetramethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50415741
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50415741
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL18240048
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL18240048
Role
alias
Source
itcmdb_public
Preferred
No
Name
Xanthone, 1-hydroxy-2,3,4,5-tetramethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Xanthone, 1-hydroxy-2,3,4,5-tetramethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Xanthone, 1-hydroxy-2,3,4,5-tetramethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZHOIDKZROFMQSS-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
ZHOIDKZROFMQSS-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
花锚
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUA MAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CornicuIate Spurgentian
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-HYDROXY-2,3,4,5-TETRAMETHOXY-9H-XANTHEN-9-ONE1-hydroxy-2,3,4,5-tetramethoxy-9-xanthenone1-hydroxy-2,3,4,5-tetramethoxy-xanthen-9-one1-hydroxy-2,3,4,5-tetramethoxy-xanthone1-hydroxy-2,3,4,5-tetramethoxyxanthen-9-one22961-79-19H-Xanthen-9-one, 1-hydroxy-2,3,4,5-tetramethoxy-DTXSID50415741SCHEMBL18240048Xanthone, 1-hydroxy-2,3,4,5-tetramethoxy-ZHOIDKZROFMQSS-UHFFFAOYSA-N花锚HUA MAOCornicuIate Spurgentian
Cross References
Trusted external identifiers retained for this final record.
Cas
22961-79-1
Herb
HBIN002609
Npass
NPC245718
Tcmid
10753
Tcmsp
MOL007961
Sym Map
SMIT09302
Pub Chem
5318357
Tcmbank
TCMBANKIN020411TCMBANKIN056162
Etcm Ingredient
1-Hydroxy-2,3,4,5-tetramethoxyxanthone
Itcmdb Generated
ITX-INGREDIENT-23B6B11EF4DCITX-INGREDIENT-D8F07F151971
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.35122
Jx
2.22972
Jy
2.39215
Bic
0.66434
Cic
1.23373
Phi
4.461
Sic
0.73091
Log D
2.594
Sc 0
24
Sc 1
26
Sc 2
38
Type
Other ingredients
Alog P
2.656
Chi 0
17.4304
Chi 1
11.5824
Chi 2
9.83838
In Ch I
InChI=1S/C17H16O7/c1-20-9-7-5-6-8-11(18)10-12(19)15(21-2)17(23-4)16(22-3)14(10)24-13(8)9/h5-7,19H,1-4H3
Mol Wt
332.308
Pmi X
185.044
Cas Id
22961-79-1
Energy
56.68
Sc 3 C
10
Sc 3 P
58
Smiles
COC1=CC=CC2=C1OC3=C(C(=C(C(=C3C2=O)O)OC)OC)OC
Zagreb
128
Chi 3 C
1.47917
Chi 3 P
9.45989
Chi V 0
13.6288
Chi V 1
7.02948
Chi V 2
4.92061
Kappa 1
18.7811
Kappa 2
7.70914
Kappa 3
3.0214
Mol Log P
2.6862
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
84.363
Chi 3 Ch
0
Dipole X
1.6682
Dipole Y
1.53303
Dipole Z
-0.0004
Iac Mean
1.49346
In Ch Ikey
ZHOIDKZROFMQSS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
16.87757316.8775731916.878
Suppress
0
Tcm Name
花锚
Admet Bbb
-0.643
Chi V 3 C
0.55568
Chi V 3 P
3.78463
Es Sum D O
12.885
Es Sum T N
0
E Adj Equ
342.861
E Adj Mag
474.842
Hba Count
6
Hbd Count
1
Iac Total
59.7388
Jurs Rasa
0.77659
Jurs Rncg
0.1451
Jurs Rncs
4.53999
Jurs Rpcg
0.14222
Jurs Rpcs
1.09923
Jurs Rpsa
0.2234
Jurs Sasa
487.346
Jurs Tasa
378.472
Jurs Tpsa
108.875
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
92.434
Shadow Xz
38.7598
Shadow Yz
26.5268
Shadow Nu
4.03051
Tcm Name2
HUA MAO
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/4186.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.26563
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
10.496
Es Sum Ss O
26.849
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.7182
Kappa 2 Am
6.40406
Kappa 3 Am
2.38676
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
4.925
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.811
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.429
Es Sum S Ch3
5.627
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
120.817
Jurs Dpsa 3
55.8914
Jurs Fnsa 1
0.37604
Jurs Fnsa 2
-0.92629
Jurs Fnsa 3
-0.07656
Jurs Fpsa 1
0.62395
Jurs Fpsa 2
0.88086
Jurs Fpsa 3
0.03813
Jurs Pnsa 1
183.265
Jurs Pnsa 2
-451.422
Jurs Pnsa 3
-37.3081
Jurs Ppsa 1
304.081
Jurs Ppsa 3
18.5832
Jurs Wnsa 1
89.3135
Jurs Wnsa 2
-219.999
Jurs Wnsa 3
-18.182
Jurs Wpsa 1
148.193
Jurs Wpsa 3
9.05647
Num Pi Bonds
0
Tcm Name En
CornicuIate Spurgentian
Admet Psa 2 D
82.766
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
1
Es Count Ss O
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
7
Num H Donors
1
Admet Alog P98
2.656
Admet Ext Ppb
3.4995
Drug Likeness
0.735
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
0
Es Count Dss C
1
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
7
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
16
Organic Count
24
Rad Of Gyration
3.21269
Shadow Xyfrac
0.69594
Shadow Xzfrac
0.83172
Shadow Yzfrac
0.80498
Strain Energy
40.89
Es Count Ss Ch2
0
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
332.09
Molecular Sasa
518.036
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.7051
Shadow Ylength
9.6911
Shadow Zlength
3.40032
Admet Bbb Level
3
Isomeric Smiles
COC1=CC=CC2=C1OC3=C(C(=C(C(=C3C2=O)O)OC)OC)OC
Molecular Savol
457.912
Molecule Weight
332.33
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.09104
Admet Solubility
-3.95
Canonical Smiles
COC1=CC=CC2=C1OC3=C(C(=C(C(=C3C2=O)O)OC)OC)OC
Herb Alias Names
22961-79-19H-Xanthen-9-one, 1-hydroxy-2,3,4,5-tetramethoxy-1-HYDROXY-2,3,4,5-TETRAMETHOXY-9H-XANTHEN-9-ONE1-hydroxy-2,3,4,5-tetramethoxyxanthen-9-oneSCHEMBL18240048DTXSID50415741ZHOIDKZROFMQSS-UHFFFAOYSA-NXanthone, 1-hydroxy-2,3,4,5-tetramethoxy-
Minimized Energy
15.79
Molecular Weight
332.090
Molecular Volume
251.76
Molecular Weight
332.3
Num Macro Chains
0
Molecular Formula
C17H16O7
Molecular Formula
C17H16O7
Molecular Formula
C17H16O7
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
109.146
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.536
Admet Ext Hepatotoxic
1.42034
Admet Unknown Alog P98
0
Molecular Surface Area
334.64
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
83.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.21
Admet Ext Ppb Applicability#Md
10.6772
Fda Maximum Daily Dose (Fdamdd)
0.026
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.7625
Admet Ext Ppb Applicability#Mdpvalue
0.652726
Molecular Fractional Polar Surface Area
0.249
Admet Ext Hepatotoxic Applicability#Md
9.86996
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004885
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.118098
Quantitative Estimate Of Drug Likeness（Qed）
0.735