ITCMDBv1
IngredientID 39537

1-hydroxy-3,6,7-trimethoxy xanthone

C16H14O6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
39537
Core Entity Id
74502
Source Entity Count
1
Preferred Name
1-hydroxy-3,6,7-trimethoxy xanthone
Name En
Pubchem Id
5318373
Smiles Canonical
COC1=CC(=C2C(=C1)OC3=CC(=C(C=C3C2=O)OC)OC)O
Molecular Formula
C16H14O6
Molecular Weight
302.2820
Inchikey
YBXGACGRJWDKHC-UHFFFAOYSA-N
Inchi
InChI=1S/C16H14O6/c1-19-8-4-10(17)15-14(5-8)22-11-7-13(21-3)12(20-2)6-9(11)16(15)18/h4-7,17H,1-3H3
Isomeric Smiles
COC1=CC(=C2C(=C1)OC3=CC(=C(C=C3C2=O)OC)OC)O
Cas Id
Ob Score
Mol Logp
2.6776
Num H Donors
1
Num H Acceptors
6
Num Rotatable Bonds
3
Drug Likeness
0.7490
Polar Surface Area
74.2200
Molecular Volume
227.0600
Alogp
2.6730

Names

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

Name
1-Hydroxy-3,6,7-Trimethoxy Xanthone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-Hydroxy-3,6,7-trimethoxy xanthone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-hydroxy-3,6,7-trimethoxy xanthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-hydroxy-3,6,7-trimethoxy xanthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-hydroxy-3,6,7-trimethoxy xanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Hydroxy-3,6,7-trimethoxy-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hydroxy-3,6,7-trimethoxy-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-hydroxy-3,6,7-trimethoxyxanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-hydroxy-3,6,7-trimethoxyxanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2054-36-6
Role
alias
Source
HERB_v2
Preferred
No
Name
2054-36-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,6,7-Trimethoxy-1-hydroxyxanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,6,7-Trimethoxy-1-hydroxyxanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCG-231186
Role
alias
Source
HERB_v2
Preferred
No
Name
CCG-231186
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228334
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228334
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001261885
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001261885
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4094161
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4094161
Role
alias
Source
itcmdb_public
Preferred
No
Name
YUAN ZHI
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Thinleaf Milkwort
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1-Hydroxy-3,6,7-trimethoxy-9H-xanthen-9-one1-hydroxy-3,6,7-trimethoxyxanthen-9-one2054-36-63,6,7-Trimethoxy-1-hydroxyxanthen-9-oneCCG-231186CHEBI:228334DTXSID001261885SCHEMBL4094161YUAN ZHIThinleaf Milkwort

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN002632
Npass
NPC116406
Tcmid
10803
Sym Map
SMIT20223
Pub Chem
5318373
Tcmbank
TCMBANKIN007122TCMBANKIN051014
Etcm Ingredient
1-Hydroxy-3,6,7-trimethoxy xanthone
Itcmdb Generated
ITX-INGREDIENT-4A2F64967277ITX-INGREDIENT-CF31A148E694ITX-INGREDIENT-9BEA8498EE43

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.29989
Jx
2.08399
Jy
2.21596
Bic
0.66608
Cic
1.15953
Phi
3.77549
Sic
0.73998
Log D
2.352
Sc 0
22
Sc 1
24
Sc 2
35
Type
Other ingredients
Alog P
2.673
Chi 0
15.853
Chi 1
10.5832
Chi 2
9.3872
In Ch I
InChI=1S/C16H14O6/c1-19-8-4-10(17)15-14(5-8)22-11-7-13(21-3)12(20-2)6-9(11)16(15)18/h4-7,17H,1-3H3
Mol Wt
302.282
Pmi X
110.836
Energy
39.06
Sc 3 C
9
Sc 3 P
50
Smiles
COC1=CC(=C2C(=C1)OC3=CC(=C(C=C3C2=O)OC)OC)O
Zagreb
118
Chi 3 C
1.54613
Chi 3 P
8.50924
Chi V 0
12.2979
Chi V 1
6.48249
Chi V 2
4.65419
Kappa 1
16.8438
Kappa 2
6.85714
Kappa 3
3.03999
Mol Log P
2.6776
Sc 3 Ch
0
Version
v2
Alog P Mr
77.9
Chi 3 Ch
0
Dipole X
0.84115
Dipole Y
-1.28934
Dipole Z
0.00023
Iac Mean
1.48068
In Ch Ikey
YBXGACGRJWDKHC-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
YUAN ZHI
Admet Bbb
-0.496
Chi V 3 C
0.55399
Chi V 3 P
3.46793
Es Sum D O
12.618
Es Sum T N
0
E Adj Equ
307.432
E Adj Mag
429.05
Hba Count
5
Hbd Count
1
Iac Total
53.3045
Jurs Rasa
0.6885
Jurs Rncg
0.17863
Jurs Rncs
7.12021
Jurs Rpcg
0.1919
Jurs Rpcs
1.39048
Jurs Rpsa
0.31149
Jurs Sasa
471.12
Jurs Tasa
324.37
Jurs Tpsa
146.75
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
84.2463
Shadow Xz
43.9644
Shadow Yz
23.8259
Shadow Nu
4.5478
Tcm Name2
YUAN ZHI
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/4198.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
1.53945
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
10.054
Es Sum Ss O
21.18
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.831
Kappa 2 Am
5.6005
Kappa 3 Am
2.3631
Num Hdonors
1
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
6.02
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.03
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.35
Es Sum S Ch3
4.444
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
114.823
Jurs Dpsa 3
61.1667
Jurs Fnsa 1
0.37813
Jurs Fnsa 2
-0.76194
Jurs Fnsa 3
-0.09964
Jurs Fpsa 1
0.62186
Jurs Fpsa 2
0.64998
Jurs Fpsa 3
0.03019
Jurs Pnsa 1
178.148
Jurs Pnsa 2
-358.961
Jurs Pnsa 3
-46.9392
Jurs Ppsa 1
292.971
Jurs Ppsa 3
14.2276
Jurs Wnsa 1
83.9293
Jurs Wnsa 2
-169.114
Jurs Wnsa 3
-22.114
Jurs Wpsa 1
138.025
Jurs Wpsa 3
6.70288
Num Pi Bonds
0
Tcm Name En
Thinleaf Milkwort
Admet Psa 2 D
73.836
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
4
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
1
Admet Alog P98
2.673
Admet Ext Ppb
3.27119
Drug Likeness
0.749
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
3
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
14
Num Ring Bonds
16
Organic Count
22
Rad Of Gyration
3.07681
Shadow Xyfrac
0.61623
Shadow Xzfrac
0.83618
Shadow Yzfrac
0.79259
Strain Energy
36.7
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
302.079
Molecular Sasa
481.85
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.4632
Shadow Ylength
8.84098
Shadow Zlength
3.40015
Admet Bbb Level
2
Isomeric Smiles
COC1=CC(=C2C(=C1)OC3=CC(=C(C=C3C2=O)OC)OC)O
Molecular Savol
427.094
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.14468
Admet Solubility
-3.857
Canonical Smiles
COC1=CC(=C2C(=C1)OC3=CC(=C(C=C3C2=O)OC)OC)O
Herb Alias Names
1-hydroxy-3,6,7-trimethoxyxanthen-9-oneSCHEMBL4094161CHEBI:228334DTXSID001261885CCG-2311862054-36-63,6,7-Trimethoxy-1-hydroxyxanthen-9-one1-hydroxy-3,6,7-trimethoxy-xanthen-9-one1-Hydroxy-3,6,7-trimethoxy-9H-xanthen-9-one
Minimized Energy
2.36
Molecular Weight
302.080
Molecular Volume
227.06
Molecular Weight
302.28 g/mol
Num Macro Chains
0
Molecular Formula
C16H14O6
Molecular Formula
C16H14O6
Molecular Formula
C16H14O6
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
103.115
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.703
Admet Ext Hepatotoxic
1.87896
Admet Unknown Alog P98
0
Molecular Surface Area
299.38
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
6
Molecular Polar Surface Area
74.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.213
Admet Ext Ppb Applicability#Md
9.61952
Fda Maximum Daily Dose (Fdamdd)
0.794
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.7589
Admet Ext Ppb Applicability#Mdpvalue
0.966885
Molecular Fractional Polar Surface Area
0.247
Admet Ext Hepatotoxic Applicability#Md
11.7232
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4.8e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000486
Quantitative Estimate Of Drug Likeness（Qed）
0.749