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Herb: 4Ingredient: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28561
- Core Entity Id
- 34930
- Source Entity Count
- 1
- Preferred Name
- Onjixanthone ii
- Name En
- Pubchem Id
- 5320291
- Smiles Canonical
- COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3O)OC)O)O
- Molecular Formula
- C15H12O7
- Molecular Weight
- 304.2540
- Inchikey
- MEDZADGBRDMLGM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H12O7/c1-20-10-3-6-9(4-7(10)16)22-11-5-8(17)15(21-2)14(19)12(11)13(6)18/h3-5,16-17,19H,1-2H3
- Isomeric Smiles
- COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3O)OC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.0802
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6220
- Polar Surface Area
- 105.4500
- Molecular Volume
- 222.2600
- Alogp
- 2.2050
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Onjixanthone II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Onjixanthone Ii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Onjixanthone ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Onjixanthone ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
onjixanthone ii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3,6-Trihydroxy-2,7-dimethoxy-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,6-Trihydroxy-2,7-dimethoxy-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,6-trihydroxy-2,7-dimethoxyxanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,6-trihydroxy-2,7-dimethoxyxanthen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,6-trihydroxy-2,7-dimethoxyxanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,6-trihydroxy-2,7-dimethoxyxanthone
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,6-trihydroxy-2,7-dimethoxyxanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,6-trihydroxy-2,7-dimethoxyxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
136083-93-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
136083-93-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSZAP
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040762148
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762148
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4071340
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4071340
Role
alias
Source
itcmdb_public
Preferred
No
Name
Onjixanthone II
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL9615436
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL9615436
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL9615436
Role
alias
Source
TCMBank
Preferred
No
Name
红花;假黄花远志;产伊藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG HUA;JIA HUANG HUA YUAN ZHI;CHAN YI TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Safflower;Fasle Yellowflower Milkwort;Cicadawingvine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3,6-Trihydroxy-2,7-dimethoxy-9H-xanthen-9-one1,3,6-trihydroxy-2,7-dimethoxyxanthen-9-one1,3,6-trihydroxy-2,7-dimethoxyxanthone136083-93-7AC1NSZAPAKOS040762148CHEMBL4071340SCHEMBL9615436红花;假黄花远志;产伊藤HONG HUA;JIA HUANG HUA YUAN ZHI;CHAN YI TENGSafflower;Fasle Yellowflower Milkwort;Cicadawingvine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038161
Npass
NPC242260
Tcmid
16099
Sym Map
SMIT17002
Tcm Id
1910
Pub Chem
5320291
Tcmbank
TCMBANKIN015110TCMBANKIN050734
Etcm Ingredient
Onjixanthone II
Itcmdb Generated
ITX-INGREDIENT-2169A9D3BB65ITX-INGREDIENT-7F2134F2D16F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.5383
Jx
2.13415
Jy
2.27018
Bic
0.7142
Cic
0.92112
Phi
3.53193
Sic
0.79344
Log D
1.611
Sc 0
22
Sc 1
24
Sc 2
36
Type
Other ingredients
Alog P
2.205
Chi 0
16.0161
Chi 1
10.4728
Chi 2
9.6174
In Ch I
InChI=1S/C15H12O7/c1-20-10-3-6-9(4-7(10)16)22-11-5-8(17)15(21-2)14(19)12(11)13(6)18/h3-5,16-17,19H,1-2H3
Mol Wt
304.254
Pmi X
102.778
Energy
36.74
Sc 3 C
10
Sc 3 P
52
Smiles
COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3O)OC)O)O
Zagreb
120
Chi 3 C
1.73958
Chi 3 P
8.77566
Chi V 0
11.7067
Chi V 1
6.23998
Chi V 2
4.60208
Kappa 1
16.8438
Kappa 2
6.48148
Kappa 3
2.81065
Mol Log P
2.0802
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
74.825
Chi 3 Ch
0
Dipole X
-0.33256
Dipole Y
-0.68553
Dipole Z
-4e-05
Iac Mean
1.52056
In Ch Ikey
MEDZADGBRDMLGM-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
红花;假黄花远志;产伊藤
Admet Bbb
-1.158
Chi V 3 C
0.5985
Chi V 3 P
3.37552
Es Sum D O
12.573
Es Sum T N
0
E Adj Equ
313.093
E Adj Mag
444.235
Hba Count
4
Hbd Count
3
Iac Total
51.6993
Jurs Rasa
0.54795
Jurs Rncg
0.1507
Jurs Rncs
7.26629
Jurs Rpcg
0.1675
Jurs Rpcs
1.25413
Jurs Rpsa
0.45204
Jurs Sasa
458.851
Jurs Tasa
251.429
Jurs Tpsa
207.422
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
82.1793
Shadow Xz
40.5849
Shadow Yz
20.3397
Shadow Nu
4.20859
Tcm Name2
HONG HUA;JIA HUANG HUA YUAN ZHI;CHAN YI TENG
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/6489.mol2
Reference
2, 4683, 5238
Chi V 3 Ch
0
Dipole Mag
0.76193
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
29.655
Es Sum Ss O
15.303
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.7926
Kappa 2 Am
5.25279
Kappa 3 Am
2.16613
Num Hdonors
3
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
3.706
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.139
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.537
Es Sum S Ch3
2.603
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
35.7948
Jurs Dpsa 3
81.621
Jurs Fnsa 1
0.46099
Jurs Fnsa 2
-1.09548
Jurs Fnsa 3
-0.14922
Jurs Fpsa 1
0.539
Jurs Fpsa 2
0.64578
Jurs Fpsa 3
0.02866
Jurs Pnsa 1
211.528
Jurs Pnsa 2
-502.661
Jurs Pnsa 3
-68.4661
Jurs Ppsa 1
247.323
Jurs Ppsa 3
13.1549
Jurs Wnsa 1
97.0598
Jurs Wnsa 2
-230.646
Jurs Wnsa 3
-31.4157
Jurs Wpsa 1
113.484
Jurs Wpsa 3
6.03613
Num Pi Bonds
0
Tcm Name En
Safflower;Fasle Yellowflower Milkwort;Cicadawingvine
Admet Psa 2 D
106.537
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
3
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
7
Num H Donors
3
Admet Alog P98
2.205
Admet Ext Ppb
-0.3691
Drug Likeness
0.622
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
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
7
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
16
Organic Count
22
Rad Of Gyration
3.19269
Shadow Xyfrac
0.76352
Shadow Xzfrac
0.8341
Shadow Yzfrac
0.79532
Strain Energy
34.21
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
304.058
Molecular Sasa
464.935
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.31
Shadow Ylength
7.52141
Shadow Zlength
3.40019
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3O)OC)O)O
Molecular Savol
414.54
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.32763
Admet Solubility
-3.338
Canonical Smiles
COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3O)OC)O)O
Herb Alias Names
136083-93-71,3,6-trihydroxy-2,7-dimethoxyxanthen-9-one1,3,6-trihydroxy-2,7-dimethoxyxanthoneSCHEMBL9615436CHEMBL4071340AKOS0407621481,3,6-Trihydroxy-2,7-dimethoxy-9H-xanthen-9-one
Minimized Energy
2.53
Molecular Weight
304.060
Molecular Volume
222.26
Molecular Weight
304.25 g/mol
Num Macro Chains
0
Molecular Formula
C15H12O7
Molecular Formula
C15H12O7
Molecular Formula
C15H12O7
Num Rotatable Bonds
2
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
2
Molecular Polar Sasa
168.087
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-1.521
Admet Ext Hepatotoxic
1.08993
Admet Unknown Alog P98
0
Molecular Surface Area
286.58
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
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
105.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.361
Admet Ext Ppb Applicability#Md
10.1261
Fda Maximum Daily Dose (Fdamdd)
0.822
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.5919
Admet Ext Ppb Applicability#Mdpvalue
0.871925
Molecular Fractional Polar Surface Area
0.367
Admet Ext Hepatotoxic Applicability#Md
9.11176
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000789
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.401439
Quantitative Estimate Of Drug Likeness（Qed）
0.622