ITCMDBv1
IngredientID 28560

Onjixanthone i

C16H14O6

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Herb: 5Ingredient: 1Target: 12Links: 17
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28560
Core Entity Id
34929
Source Entity Count
1
Preferred Name
Onjixanthone i
Name En
Pubchem Id
5320290
Smiles Canonical
COC1=C(C(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)OC)OC
Molecular Formula
C16H14O6
Molecular Weight
302.2820
Inchikey
PLTRADDVONOEAX-UHFFFAOYSA-N
Inchi
InChI=1S/C16H14O6/c1-19-12-7-11-13(16(21-3)15(12)20-2)14(18)9-6-8(17)4-5-10(9)22-11/h4-7,17H,1-3H3
Isomeric Smiles
COC1=C(C(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)OC)OC
Cas Id
Ob Score
79.1570
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
228.0900
Alogp
2.6730

Names

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

Name
Onjixanthone I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Onjixanthone I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Onjixanthone I
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Onjixanthone i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Onjixanthone i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
136083-92-6
Role
alias
Source
HERB_v2
Preferred
No
Name
136083-92-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-1,2,3-trimethoxy-9-xanthenone
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-1,2,3-trimethoxy-xanthone
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-1,2,3-trimethoxyxanthen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSZAM
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040763032
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763032
Role
alias
Source
itcmdb_public
Preferred
No
Name
onjixanthone i
Role
alias
Source
TCMBank
Preferred
No
Name
红花;YUAN ZHI
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG HUA;YUAN ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Safflower;Thinleaf Milkwort
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

136083-92-67-hydroxy-1,2,3-trimethoxy-9-xanthenone7-hydroxy-1,2,3-trimethoxy-xanthone7-hydroxy-1,2,3-trimethoxyxanthen-9-oneAC1NSZAMAKOS040763032红花;YUAN ZHIHONG HUA;YUAN ZHISafflower;Thinleaf Milkwort

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN038160
Npass
NPC246094
Tcmid
16098
Tcmsp
MOL003370
Sym Map
SMIT05452SMIT17001
Tcm Id
1911
Pub Chem
5320290
Tcmbank
TCMBANKIN000631TCMBANKIN052266
Etcm Ingredient
Onjixanthone I
Itcmdb Generated
ITX-INGREDIENT-456E898317B0ITX-INGREDIENT-36D554AEE175

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.53831
Jx
2.16677
Jy
2.30799
Bic
0.7142
Cic
0.92112
Phi
3.77549
Sic
0.79344
Log D
2.58
Sc 0
22
Sc 1
24
Sc 2
35
Alog P
2.673
Chi 0
15.853
Chi 1
10.6001
Chi 2
9.32264
In Ch I
InChI=1S/C16H14O6/c1-19-12-7-11-13(16(21-3)15(12)20-2)14(18)9-6-8(17)4-5-10(9)22-11/h4-7,17H,1-3H3
Mol Wt
302.282
Pmi X
128.376
Energy
49.51
Sc 3 C
9
Sc 3 P
51
Smiles
COC1=C(C(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)OC)OC
Zagreb
118
Chi 3 C
1.50048
Chi 3 P
8.4651
Chi V 0
12.2979
Chi V 1
6.48848
Chi V 2
4.6301
Kappa 1
16.8438
Kappa 2
6.85714
Kappa 3
2.92195
Mol Log P
2.677600000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
77.9
Chi 3 Ch
0
Dipole X
-2.21221
Dipole Y
-2.66103
Dipole Z
0.00029
Iac Mean
1.48068
In Ch Ikey
PLTRADDVONOEAX-UHFFFAOYSA-N
Is Chiral
0
Ob Score
79.15779.1571227879.157123
Suppress
1
Tcm Name
红花;YUAN ZHI
Admet Bbb
-0.496
Chi V 3 C
0.53907
Chi V 3 P
3.44858
Es Sum D O
12.74
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
0.72695
Jurs Rncg
0.17439
Jurs Rncs
9.23079
Jurs Rpcg
0.18158
Jurs Rpcs
1.35955
Jurs Rpsa
0.27304
Jurs Sasa
466.138
Jurs Tasa
338.861
Jurs Tpsa
127.277
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
84.2568
Shadow Xz
40.6337
Shadow Yz
27.5524
Shadow Nu
4.23335
Tcm Name2
HONG HUA;YUAN ZHI
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/6488.mol2
Reference
1521, 4507
Chi V 3 Ch
0
Dipole Mag
3.46047
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
9.579
Es Sum Ss O
21.592
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.831
Kappa 2 Am
5.6005
Kappa 3 Am
2.26745
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
5.921
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.102
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.315
Es Sum S Ch3
4.378
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
54.1095
Jurs Dpsa 3
56.8698
Jurs Fnsa 1
0.44195
Jurs Fnsa 2
-0.91461
Jurs Fnsa 3
-0.09053
Jurs Fpsa 1
0.55804
Jurs Fpsa 2
0.61676
Jurs Fpsa 3
0.03148
Jurs Pnsa 1
206.014
Jurs Pnsa 2
-426.331
Jurs Pnsa 3
-42.195
Jurs Ppsa 1
260.124
Jurs Ppsa 3
14.6748
Jurs Wnsa 1
96.0311
Jurs Wnsa 2
-198.729
Jurs Wnsa 3
-19.6687
Jurs Wpsa 1
121.254
Jurs Wpsa 3
6.84046
Num Pi Bonds
0
Tcm Name En
Safflower;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
0.564368
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
3.26233
Shadow Xyfrac
0.58387
Shadow Xzfrac
0.83024
Shadow Yzfrac
0.80827
Strain Energy
40.56
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
14.394
Shadow Ylength
10.0254
Shadow Zlength
3.40014
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)OC)OC
Molecular Savol
427.094
Molecule Weight
302.3
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.59383
Admet Solubility
-3.898
Canonical Smiles
COC1=C(C(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)OC)OC
Herb Alias Names
136083-92-6AKOS040763032
Minimized Energy
8.95
Molecular Weight
302.080
Molecular Volume
228.09
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
Link Ingredient Id
5452.0
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
-2.673
Admet Ext Hepatotoxic
2.16478
Admet Unknown Alog P98
0
Molecular Surface Area
299.35
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
9.70781
Fda Maximum Daily Dose (Fdamdd)
0.259
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.9366
Admet Ext Ppb Applicability#Mdpvalue
0.95667
Molecular Fractional Polar Surface Area
0.247
Admet Ext Hepatotoxic Applicability#Md
9.58737
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000354
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.200109
Quantitative Estimate Of Drug Likeness（Qed）
0.749