Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7400
- Core Entity Id
- 11407
- Source Entity Count
- 1
- Preferred Name
- 6,8-dihydroxy-7-methoxyxanthone
- Name En
- Pubchem Id
- 5316798
- Smiles Canonical
- COC1=C(C2=C(C=C1O)OC3=CC=CC=C3C2=O)O
- Molecular Formula
- C14H10O5
- Molecular Weight
- 258.2290
- Inchikey
- PVNLFOMDIZUYGA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H10O5/c1-18-14-8(15)6-10-11(13(14)17)12(16)7-4-2-3-5-9(7)19-10/h2-6,15,17H,1H3
- Isomeric Smiles
- COC1=C(C2=C(C=C1O)OC3=CC=CC=C3C2=O)O
- Cas Id
- Ob Score
- 35.8260
- Mol Logp
- 2.3660
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6550
- Polar Surface Area
- 75.9900
- Molecular Volume
- 187.6200
- Alogp
- 2.4640
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6,8-Dihydroxy-7-Methoxyxanthone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6,8-Dihydroxy-7-methoxyxanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6,8-dihydroxy-7-methoxyxanthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6,8-dihydroxy-7-methoxyxanthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,3-Dihydroxy-2-methoxy xanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Dihydroxy-2-methoxy xanthone
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-dihydroxy-2-methoxy-9-xanthenone
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-dihydroxy-2-methoxy-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-dihydroxy-2-methoxy-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-dihydroxy-2-methoxyxanthen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-dihydroxy-2-methoxyxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
87339-74-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
87339-74-0
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Xanthen-9-one, 1,3-dihydroxy-2-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Xanthen-9-one, 1,3-dihydroxy-2-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIDS-122700
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50549274
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50549274
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3093489
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3093489
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10415707
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10415707
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N12786
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12786
Role
alias
Source
itcmdb_public
Preferred
No
Name
假黄花远志; 黄花远志
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIA HUANG HUA YUAN ZHI; HUANG HUA YUAN ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fasle Yellowflower Milkwort*; Yellowflower Milkwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,3-Dihydroxy-2-Methoxy Xanthone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,3-dihydroxy-2-methoxy xanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
1,3-Dihydroxy-2-methoxy xanthone1,3-dihydroxy-2-methoxy-9-xanthenone1,3-dihydroxy-2-methoxy-xanthen-9-one1,3-dihydroxy-2-methoxyxanthen-9-one1,3-dihydroxy-2-methoxyxanthone87339-74-09H-Xanthen-9-one, 1,3-dihydroxy-2-methoxy-AIDS-122700BDBM50549274CHEMBL3093489DTXSID10415707HY-N12786假黄花远志; 黄花远志JIA HUANG HUA YUAN ZHI; HUANG HUA YUAN ZHIFasle Yellowflower Milkwort*; Yellowflower Milkwort
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012122HBIN001184
Npass
NPC90161
Tcmid
6008
Tcmsp
MOL013281
Sym Map
SMIT13956SMIT15120
Pub Chem
5316798
Tcmbank
TCMBANKIN023072TCMBANKIN054097TCMBANKIN001519
Etcm Ingredient
1,3-Dihydroxy-2-methoxy xanthone
Itcmdb Generated
ITX-INGREDIENT-F6AA3C777CCEITX-INGREDIENT-10CCAC821564
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.82687
Jx
2.18196
Jy
2.29883
Bic
0.79604
Cic
0.42105
Phi
2.68822
Sic
0.90088
Log D
1.873
Sc 0
19
Sc 1
21
Sc 2
31
Type
Other ingredients
Alog P
2.464
Chi 0
13.5686
Chi 1
9.13022
Chi 2
8.28484
In Ch I
InChI=1S/C14H10O5/c1-18-14-8(15)6-10-11(13(14)17)12(16)7-4-2-3-5-9(7)19-10/h2-6,15,17H,1H3
Mol Wt
258.229
Pmi X
80.4187
Energy
35.61
Sc 3 C
8
Sc 3 P
45
Smiles
COC1=C(C2=C(C=C1O)OC3=CC=CC=C3C2=O)O
Zagreb
104
Chi 3 C
1.33721
Chi 3 P
7.55947
Chi V 0
10.0059
Chi V 1
5.57665
Chi V 2
4.07802
Kappa 1
13.9592
Kappa 2
5.41311
Kappa 3
2.27555
Mol Log P
2.366000000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
66.667
Chi 3 Ch
0
Dipole X
-1.24325
Dipole Y
2.21078
Dipole Z
-0.00034
Iac Mean
1.47412
In Ch Ikey
PVNLFOMDIZUYGA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
35.82635.82613835.82613846
Suppress
0
Tcm Name
假黄花远志; 黄花远志
Admet Bbb
-0.608
Chi V 3 C
0.47503
Chi V 3 P
2.98151
Es Sum D O
12.331
Es Sum T N
0
E Adj Equ
258.329
E Adj Mag
369.16
Hba Count
3
Hbd Count
2
Iac Total
42.7495
Jurs Rasa
0.64878
Jurs Rncg
0.19288
Jurs Rncs
7.48148
Jurs Rpcg
0.21381
Jurs Rpcs
1.60091
Jurs Rpsa
0.35121
Jurs Sasa
402.054
Jurs Tasa
260.848
Jurs Tpsa
141.206
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
70.7878
Shadow Xz
37.293
Shadow Yz
19.9666
Shadow Nu
3.89812
Tcm Name2
JIA HUANG HUA YUAN ZHI; HUANG HUA YUAN ZHI
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/2428.mol2
Reference
382, 4683
Chi V 3 Ch
0
Dipole Mag
2.53638
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
19.73
Es Sum Ss O
10.382
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.0081
Kappa 2 Am
4.25349
Kappa 3 Am
1.6826
Num Hdonors
2
Num Chains
4
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
7.954
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.007
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.368
Es Sum S Ch3
1.294
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-118.019
Jurs Dpsa 3
60.0671
Jurs Fnsa 1
0.64677
Jurs Fnsa 2
-1.20058
Jurs Fnsa 3
-0.12722
Jurs Fpsa 1
0.35322
Jurs Fpsa 2
0.33136
Jurs Fpsa 3
0.02218
Jurs Pnsa 1
260.037
Jurs Pnsa 2
-482.697
Jurs Pnsa 3
-51.146
Jurs Ppsa 1
142.017
Jurs Ppsa 3
8.92109
Jurs Wnsa 1
104.549
Jurs Wnsa 2
-194.07
Jurs Wnsa 3
-20.5635
Jurs Wpsa 1
57.0987
Jurs Wpsa 3
3.58676
Num Pi Bonds
0
Tcm Name En
Fasle Yellowflower Milkwort*; Yellowflower Milkwort
Admet Psa 2 D
76.791
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
2
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
5
Num H Donors
2
Admet Alog P98
2.464
Admet Ext Ppb
1.6603
Drug Likeness
0.655
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
1
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
5
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
16
Organic Count
19
Rad Of Gyration
3.08428
Shadow Xyfrac
0.70738
Shadow Xzfrac
0.82752
Shadow Yzfrac
0.77777
Strain Energy
32.68
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
258.053
Molecular Sasa
419.114
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.2541
Shadow Ylength
7.55011
Shadow Zlength
3.40012
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C2=C(C=C1O)OC3=CC=CC=C3C2=O)O
Molecular Savol
374.59
Molecule Weight
258.24
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.58115
Admet Solubility
-3.303
Canonical Smiles
COC1=C(C2=C(C=C1O)OC3=CC=CC=C3C2=O)O
Herb Alias Names
1,3-dihydroxy-2-methoxyxanthone87339-74-0CHEMBL30934899H-Xanthen-9-one, 1,3-dihydroxy-2-methoxy-DTXSID104157071,3-Dihydroxy-2-methoxy xanthoneBDBM50549274HY-N127861,3-dihydroxy-2-methoxy-xanthen-9-one
Minimized Energy
2.93
Molecular Weight
258.050
Molecular Volume
187.62
Molecular Weight
258.23 g/mol
Molecule Formula
C14H10O5
Num Macro Chains
0
Molecular Formula
C14H10O5
Molecular Formula
C14H10O5
Molecular Formula
C14H10O5
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.993
Admet Ext Hepatotoxic
1.69676
Admet Unknown Alog P98
0
Molecular Surface Area
239.88
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
5
Molecular Polar Surface Area
75.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.301
Admet Ext Ppb Applicability#Md
10.2839
Fda Maximum Daily Dose (Fdamdd)
0.125
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.9489
Admet Ext Ppb Applicability#Mdpvalue
0.821395
Molecular Fractional Polar Surface Area
0.316
Admet Ext Hepatotoxic Applicability#Md
10.228
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003291
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.053578
Quantitative Estimate Of Drug Likeness（Qed）
0.655