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Herb: 2Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37870
- Core Entity Id
- 59894
- Source Entity Count
- 1
- Preferred Name
- 1,2,3,7-tetramethoxyxanthone
- Name En
- Pubchem Id
- 14528828
- Smiles Canonical
- COC1=CC2=C(C=C1)OC3=CC(=C(C(=C3C2=O)OC)OC)OC
- Molecular Formula
- C17H16O6
- Molecular Weight
- 316.3090
- Inchikey
- FYLQNKRJVPRLKX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H16O6/c1-19-9-5-6-11-10(7-9)15(18)14-12(23-11)8-13(20-2)16(21-3)17(14)22-4/h5-8H,1-4H3
- Isomeric Smiles
- COC1=CC2=C(C=C1)OC3=CC(=C(C(=C3C2=O)OC)OC)OC
- Cas Id
- 22804-52-0
- Ob Score
- Mol Logp
- 2.9806
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6890
- Polar Surface Area
- 63.2200
- Molecular Volume
- 243.1800
- Alogp
- 2.8980
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,2,3,7-tetramethoxy xanthone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,2,3,7-tetramethoxyxanthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,2,3,7-tetramethoxyxanthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,2,3,7-tetramethoxyxanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2,3,7-Tetramethoxy-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,3,7-Tetramethoxy-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,3,7-tetramethoxyxanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,3,7-tetramethoxyxanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1?2?3?7-tetramethoxyxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
1?2?3?7-tetramethoxyxanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
22804-52-0
Role
alias
Source
HERB_v2
Preferred
No
Name
22804-52-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM174837
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM174837
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3704821
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3704821
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N4293
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N4293
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL14252988
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14252988
Role
alias
Source
itcmdb_public
Preferred
No
Name
XAA80452
Role
alias
Source
HERB_v2
Preferred
No
Name
XAA80452
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,3,7-tetramethoxyanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Bupleurum scorzonerifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Radix Bupleuri
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2,3,7-tetramethoxy xanthone1,2,3,7-Tetramethoxy-9H-xanthen-9-one1,2,3,7-tetramethoxyxanthen-9-one1?2?3?7-tetramethoxyxanthone22804-52-0BDBM174837CHEMBL3704821HY-N4293SCHEMBL14252988XAA804521,2,3,7-tetramethoxyanthone柴胡Bupleurum scorzonerifoliumRadix Bupleuri1.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
22804-52-0
Herb
HBIN000609
Npass
NPC63256
Tcmid
21174
Tcm Id
9614
Pub Chem
14528828
Tcmbank
TCMBANKIN046287TCMBANKIN029765
Etcm Ingredient
1,2,3,7-tetramethoxy xanthone
Itcmdb Generated
ITX-INGREDIENT-3694009EE53FITX-INGREDIENT-DC529CA43D5D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.3603
Jx
2.12976
Jy
2.27398
Bic
0.67206
Cic
1.16325
Phi
4.25125
Sic
0.74284
Log D
2.898
Sc 0
23
Sc 1
25
Sc 2
36
Alog P
2.898
Chi 0
16.5601
Chi 1
11.1381
Chi 2
9.49174
In Ch I
InChI=1S/C17H16O6/c1-19-9-5-6-11-10(7-9)15(18)14-12(23-11)8-13(20-2)16(21-3)17(14)22-4/h5-8H,1-4H3
Mol Wt
316.309
Pmi X
135.819
Cas Id
22804-52-0
Energy
48.49
Sc 3 C
9
Sc 3 P
53
Smiles
COC1=CC2=C(C=C1)OC3=CC(=C(C(=C3C2=O)OC)OC)OC
Zagreb
122
37 Flag
37
Chi 3 C
1.41593
Chi 3 P
8.88886
Chi V 0
13.2589
Chi V 1
6.87724
Chi V 2
4.81173
C Count
17
Kappa 1
17.8112
Kappa 2
7.48611
Kappa 3
3.13278
Mol Log P
2.980600000000001
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
82.669
Chi 3 Ch
0
Dipole X
-1.73315
Dipole Y
-0.84539
Dipole Z
-0.00017
Iac Mean
1.46497
In Ch Ikey
FYLQNKRJVPRLKX-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
柴胡
Admet Bbb
-0.238
Chi V 3 C
0.53257
Chi V 3 P
3.67216
Es Sum D O
12.911
Es Sum T N
0
E Adj Equ
322.128
E Adj Mag
444.235
Hba Count
6
Hbd Count
0
Iac Total
57.134
Jurs Rasa
0.80107
Jurs Rncg
0.16979
Jurs Rncs
4.03883
Jurs Rpcg
0.1744
Jurs Rpcs
1.26368
Jurs Rpsa
0.19892
Jurs Sasa
489.943
Jurs Tasa
392.48
Jurs Tpsa
97.4628
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
89.0529
Shadow Xz
41.6432
Shadow Yz
27.6797
Shadow Nu
4.28712
Tcm Name2
Bupleurum scorzonerifolium
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2007_3d_all/21190.mol2
Reference
3498
Chi V 3 Ch
0
Dipole Mag
1.92833
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
0
Es Sum Ss O
27.003
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.7923
Kappa 2 Am
6.19154
Kappa 3 Am
2.46408
Num Hdonors
0
Num Chains
5
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
6.672
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.141
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.225
Es Sum S Ch3
5.995
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
158.313
Jurs Dpsa 3
48.4803
Jurs Fnsa 1
0.33843
Jurs Fnsa 2
-0.69627
Jurs Fnsa 3
-0.06347
Jurs Fpsa 1
0.66156
Jurs Fpsa 2
0.76127
Jurs Fpsa 3
0.03548
Jurs Pnsa 1
165.815
Jurs Pnsa 2
-341.131
Jurs Pnsa 3
-31.096
Jurs Ppsa 1
324.128
Jurs Ppsa 3
17.3843
Jurs Wnsa 1
81.2398
Jurs Wnsa 2
-167.135
Jurs Wnsa 3
-15.2353
Jurs Wpsa 1
158.804
Jurs Wpsa 3
8.51729
Num Pi Bonds
0
Tcm Name En
Radix Bupleuri
Level1 Name
1.解表药(28-28)
Level2 Name
2.发散风热药(12-12)
Admet Psa 2 D
61.951
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
0
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
6
Num H Donors
0
Admet Alog P98
2.898
Admet Ext Ppb
3.43999
Drug Likeness
0.689
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
6
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
16
Organic Count
23
Rad Of Gyration
3.26744
Shadow Xyfrac
0.61369
Shadow Xzfrac
0.84018
Shadow Yzfrac
0.81777
Strain Energy
39.85
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
316.095
Molecular Sasa
508.401
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.577
Shadow Ylength
9.95461
Shadow Zlength
3.40018
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Admet Bbb Level
2
Isomeric Smiles
COC1=CC2=C(C=C1)OC3=CC(=C(C(=C3C2=O)OC)OC)OC
Molecular Savol
448.78
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.15751
Admet Solubility
-4.268
Canonical Smiles
COC1=CC2=C(C=C1)OC3=CC(=C(C(=C3C2=O)OC)OC)OC
Herb Alias Names
22804-52-01,2,3,7-tetramethoxyxanthen-9-one1,2,3,7-Tetramethoxy-9H-xanthen-9-one1?2?3?7-tetramethoxyxanthoneCHEMBL3704821SCHEMBL14252988BDBM174837HY-N4293XAA80452
Minimized Energy
8.64
Molecular Weight
316.090
Molecular Volume
243.18
Molecular Weight
316.3 g/mol
Num Macro Chains
0
Molecular Formula
C17H16O6
Molecular Formula
C17H16O6
Molecular Formula
C17H16O6
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
73.6441
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.258
Admet Ext Hepatotoxic
1.82993
Admet Unknown Alog P98
0
Molecular Surface Area
323.42
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
63.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.144
Admet Ext Ppb Applicability#Md
8.073
Fda Maximum Daily Dose (Fdamdd)
0.067
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.8245
Admet Ext Ppb Applicability#Mdpvalue
0.99998
Molecular Fractional Polar Surface Area
0.195
Admet Ext Hepatotoxic Applicability#Md
9.09808
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004288
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.408137
Quantitative Estimate Of Drug Likeness（Qed）
0.689