ITCMDBv1
IngredientID 38344

1,3-dihydroxy-4,5-dimethoxyxanthone

C15H12O6

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Herb: 2Ingredient: 1Target: 2Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38344
Core Entity Id
63962
Source Entity Count
1
Preferred Name
1,3-dihydroxy-4,5-dimethoxyxanthone
Name En
Pubchem Id
5316765
Smiles Canonical
COC1=CC=CC2=C1OC3=C(C2=O)C(=CC(=C3OC)O)O
Molecular Formula
C15H12O6
Molecular Weight
288.2550
Inchikey
OKHSSWSJVGEHDK-UHFFFAOYSA-N
Inchi
InChI=1S/C15H12O6/c1-19-10-5-3-4-7-12(18)11-8(16)6-9(17)14(20-2)15(11)21-13(7)10/h3-6,16-17H,1-2H3
Isomeric Smiles
COC1=CC=CC2=C1OC3=C(C2=O)C(=CC(=C3OC)O)O
Cas Id
Ob Score
Mol Logp
2.3746
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
2
Drug Likeness
0.7040
Polar Surface Area
85.2200
Molecular Volume
211.6300
Alogp
2.4470

Names

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

Name
1,3-Dihydroxy-4,5-Dimethoxyxanthone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,3-Dihydroxy-4,5-dimethoxyxanthone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,3-dihydroxy-4,5-dimethoxyxanthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,3-dihydroxy-4,5-dimethoxyxanthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,3-dihydroxy-4,5-dimethoxyxanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-dihydroxy-4,5-dimethoxyxanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-dihydroxy-4,5-dimethoxyxanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
22804-53-1
Role
alias
Source
HERB_v2
Preferred
No
Name
22804-53-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228324
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228324
Role
alias
Source
itcmdb_public
Preferred
No
Name
獐牙菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHANG YA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
FaIse Chinese Swertia
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1,3-dihydroxy-4,5-dimethoxyxanthen-9-one22804-53-1CHEBI:228324獐牙菜ZHANG YA CAIFaIse Chinese Swertia

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001188
Npass
NPC276164
Tcmid
5839
Sym Map
SMIT20119
Pub Chem
5316765
Tcmbank
TCMBANKIN006332TCMBANKIN055743
Etcm Ingredient
1,3-Dihydroxy-4,5-dimethoxyxanthone
Itcmdb Generated
ITX-INGREDIENT-32EAEE04B180ITX-INGREDIENT-3C652BF53B9EITX-INGREDIENT-9A50074D25BB

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.6897
Jx
2.2031
Jy
2.33959
Bic
0.75194
Cic
0.70261
Phi
3.32264
Sic
0.84003
Log D
2.037
Sc 0
21
Sc 1
23
Sc 2
34
Type
Other ingredients
Alog P
2.447
Chi 0
15.1459
Chi 1
10.0789
Chi 2
9.02533
In Ch I
InChI=1S/C15H12O6/c1-19-10-5-3-4-7-12(18)11-8(16)6-9(17)14(20-2)15(11)21-13(7)10/h3-6,16-17H,1-2H3
Mol Wt
288.2549999999999
Pmi X
161.728
Energy
36.89
Sc 3 C
9
Sc 3 P
50
Smiles
COC1=CC=CC2=C1OC3=C(C2=O)C(=CC(=C3OC)O)O
Zagreb
114
Chi 3 C
1.48596
Chi 3 P
8.26626
Chi V 0
11.3368
Chi V 1
6.10569
Chi V 2
4.42033
Kappa 1
15.879
Kappa 2
6.24567
Kappa 3
2.592
Mol Log P
2.374600000000002
Sc 3 Ch
0
Version
v2
Alog P Mr
73.13
Chi 3 Ch
0
Dipole X
0.96544
Dipole Y
3.4373
Dipole Z
0.00033
Iac Mean
1.49491
In Ch Ikey
OKHSSWSJVGEHDK-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
獐牙菜
Admet Bbb
-0.754
Chi V 3 C
0.52681
Chi V 3 P
3.27426
Es Sum D O
12.543
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
4
Hbd Count
2
Iac Total
49.3323
Jurs Rasa
0.64665
Jurs Rncg
0.16851
Jurs Rncs
6.60848
Jurs Rpcg
0.17925
Jurs Rpcs
1.34214
Jurs Rpsa
0.35334
Jurs Sasa
426.913
Jurs Tasa
276.064
Jurs Tpsa
150.849
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
78.8889
Shadow Xz
32.9012
Shadow Yz
26.7523
Shadow Nu
3.47672
Tcm Name2
ZHANG YA CAI
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/2397.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.57031
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
19.732
Es Sum Ss O
15.885
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.8731
Kappa 2 Am
5.02955
Kappa 3 Am
1.97507
Num Hdonors
2
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
5.913
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.068
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.43
Es Sum S Ch3
2.785
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-20.6662
Jurs Dpsa 3
64.6195
Jurs Fnsa 1
0.5242
Jurs Fnsa 2
-1.11968
Jurs Fnsa 3
-0.12328
Jurs Fpsa 1
0.47579
Jurs Fpsa 2
0.53267
Jurs Fpsa 3
0.02808
Jurs Pnsa 1
223.79
Jurs Pnsa 2
-478.003
Jurs Pnsa 3
-52.6289
Jurs Ppsa 1
203.124
Jurs Ppsa 3
11.9906
Jurs Wnsa 1
95.5388
Jurs Wnsa 2
-204.066
Jurs Wnsa 3
-22.468
Jurs Wpsa 1
86.7161
Jurs Wpsa 3
5.11896
Num Pi Bonds
0
Tcm Name En
FaIse Chinese Swertia
Admet Psa 2 D
85.722
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
3
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
2
Admet Alog P98
2.447
Admet Ext Ppb
0.674704
Drug Likeness
0.704
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
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
6
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
16
Organic Count
21
Rad Of Gyration
2.86171
Shadow Xyfrac
0.68469
Shadow Xzfrac
0.81851
Shadow Yzfrac
0.80725
Strain Energy
34.05
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
288.063
Molecular Sasa
455.3
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.8216
Shadow Ylength
9.74637
Shadow Zlength
3.40021
Admet Bbb Level
3
Isomeric Smiles
COC1=CC=CC2=C1OC3=C(C2=O)C(=CC(=C3OC)O)O
Molecular Savol
405.408
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.69585
Admet Solubility
-3.498
Canonical Smiles
COC1=CC=CC2=C1OC3=C(C2=O)C(=CC(=C3OC)O)O
Herb Alias Names
1,3-dihydroxy-4,5-dimethoxyxanthen-9-oneCHEBI:22832422804-53-1
Minimized Energy
2.84
Molecular Weight
288.060
Molecular Volume
211.63
Molecular Weight
288.25 g/mol
Num Macro Chains
0
Molecular Formula
C15H12O6
Molecular Formula
C15H12O6
Molecular Formula
C15H12O6
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
132.586
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.021
Admet Ext Hepatotoxic
1.6778
Admet Unknown Alog P98
0
Molecular Surface Area
275.25
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
6
Molecular Polar Surface Area
85.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.291
Admet Ext Ppb Applicability#Md
10.4159
Fda Maximum Daily Dose (Fdamdd)
0.130
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.777
Admet Ext Ppb Applicability#Mdpvalue
0.771072
Molecular Fractional Polar Surface Area
0.309
Admet Ext Hepatotoxic Applicability#Md
9.56016
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004739
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.209586
Quantitative Estimate Of Drug Likeness（Qed）
0.704