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Herb: 6Ingredient: 1Target: 6Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4512
- Core Entity Id
- 8205
- Source Entity Count
- 1
- Preferred Name
- 3-hydroxyblancoxanthone
- Name En
- Pubchem Id
- 5281646
- Smiles Canonical
- CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC4=C(C3=O)C=CC(=C4O)O)O)C
- Molecular Formula
- C23H22O6
- Molecular Weight
- 394.4230
- Inchikey
- XRVLGJCHUWXTDX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H22O6/c1-6-22(2,3)15-19-12(9-10-23(4,5)29-19)17(26)14-16(25)11-7-8-13(24)18(27)20(11)28-21(14)15/h6-10,24,26-27H,1H2,2-5H3
- Isomeric Smiles
- CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC4=C(C3=O)C=CC(=C4O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.7108
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3310
- Polar Surface Area
- 96.2200
- Molecular Volume
- 308.6900
- Alogp
- 4.4910
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Hydroxyblancoxanthone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-Hydroxyblancoxanthone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-Hydroxyblancoxanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-hydroxyblancoxanthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-hydroxyblancoxanthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
黄牛木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG NIU MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Oxwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5,9,10-trihydroxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,9,10-trihydroxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5848-14-6
Role
alias
Source
HERB_v2
Preferred
No
Name
5848-14-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6623
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6623
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40207172
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40207172
Role
alias
Source
itcmdb_public
Preferred
No
Name
Macluraxanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Macluraxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC107228
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC107228
Role
alias
Source
HERB_v2
Preferred
No
Name
SpecPlus_000294
Role
alias
Source
HERB_v2
Preferred
No
Name
SpecPlus_000294
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum_000523
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum_000523
Role
alias
Source
itcmdb_public
Preferred
No
Name
卵叶藤黄;桑橙
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LUAN YE TENG HUANG;SANG CHENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ovateleaf Garcinia* ;Osage Orange
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黄牛木HUANG NIU MUCommon Oxwood5,9,10-trihydroxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6-one5848-14-6CHEBI:6623DTXSID40207172MacluraxanthoneNSC107228SpecPlus_000294Spectrum_000523卵叶藤黄;桑橙LUAN YE TENG HUANG;SANG CHENGOvateleaf Garcinia* ;Osage Orange
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008701HBIN034100
Npass
NPC188433
Tcmid
314719856
Sym Map
SMIT21163SMIT25230
Pub Chem
5281646
Tcmbank
TCMBANKIN038558TCMBANKIN059482TCMBANKIN051364
Etcm Ingredient
3-Hydroxyblancoxanthone
Itcmdb Generated
ITX-INGREDIENT-3F3AA6095013ITX-INGREDIENT-6751FCC4B421ITX-INGREDIENT-F545A0883E0BITX-INGREDIENT-447744E6F108ITX-INGREDIENT-D56A6CD16045
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.67155
Jx
2.05546
Jy
2.14039
Bic
0.6853
Cic
1.18642
Phi
4.20509
Sic
0.75577
Log D
4.451
Sc 0
29
Sc 1
32
Sc 2
52
Type
Other ingredients
Alog P
4.491
Chi 0
21.3006
Chi 1
13.482
Chi 2
14.0392
In Ch I
InChI=1S/C23H22O6/c1-6-22(2,3)15-19-12(9-10-23(4,5)29-19)17(26)14-16(25)11-7-8-13(24)18(27)20(11)28-21(14)15/h6-10,24,26-27H,1H2,2-5H3
Mol Wt
394.4230000000001
Pmi X
246.077
Energy
48.39
Sc 3 C
19
Sc 3 P
73
Smiles
CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC4=C(C3=O)C=CC(=C4O)O)O)C
Zagreb
168
Chi 3 C
3.95838
Chi 3 P
11.9107
Chi V 0
16.6602
Chi V 1
9.20973
Chi V 2
8.37635
Kappa 1
22.2031
Kappa 2
7.54881
Kappa 3
3.55188
Mol Log P
4.710800000000005
Sc 3 Ch
0
Version
v2
Alog P Mr
109.601
Chi 3 Ch
0
Dipole X
-2.74341
Dipole Y
3.69204
Dipole Z
0.08176
Iac Mean
1.40459
In Ch Ikey
XRVLGJCHUWXTDX-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
黄牛木
Chi V 3 C
2.20566
Chi V 3 P
5.37487
Es Sum D O
13.249
Es Sum T N
0
E Adj Equ
485.303
E Adj Mag
696.846
Hba Count
3
Hbd Count
3
Iac Total
71.6345
Jurs Rasa
0.72701
Jurs Rncg
0.14197
Jurs Rncs
4.59393
Jurs Rpcg
0.17359
Jurs Rpcs
1.21593
Jurs Rpsa
0.27298
Jurs Sasa
550.816
Jurs Tasa
400.45
Jurs Tpsa
150.366
Num Atoms
29
Num Bonds
32
Num Rings
4
Shadow Xy
99.5684
Shadow Xz
57.2106
Shadow Yz
42.3838
Shadow Nu
2.45094
Tcm Name2
HUANG NIU MU
V Adj Equ
326.548
V Adj Mag
384
Mol2 Path
/TCM_database/2007_3d_all/09857.mol2
Reference
658, 3025, 3866, 4441, 4423
Chi V 3 Ch
0
Dipole Mag
4.60045
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
31.099
Es Sum Ss O
12.116
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.6954
Kappa 2 Am
6.19167
Kappa 3 Am
2.8035
Num Hdonors
3
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
2.553
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.04
Es Sum Aas N
0
Es Sum D Ch2
3.894
Es Sum Dds N
0
Es Sum Ds Ch
5.228
Es Sum Dss C
-0.518
Es Sum S Ch3
7.512
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-423.29
Jurs Dpsa 3
73.365
Jurs Fnsa 1
0.88423
Jurs Fnsa 2
-2.23792
Jurs Fnsa 3
-0.12118
Jurs Fpsa 1
0.11576
Jurs Fpsa 2
0.13377
Jurs Fpsa 3
0.01202
Jurs Pnsa 1
487.053
Jurs Pnsa 2
-1232.68
Jurs Pnsa 3
-66.7426
Jurs Ppsa 1
63.7629
Jurs Ppsa 3
6.62239
Jurs Wnsa 1
268.277
Jurs Wnsa 2
-678.98
Jurs Wnsa 3
-36.7629
Jurs Wpsa 1
35.1217
Jurs Wpsa 3
3.64772
Num Pi Bonds
0
Tcm Name En
Common Oxwood
Admet Psa 2 D
97.607
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
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
-1.344
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
3
Admet Alog P98
4.491
Admet Ext Ppb
1.85008
Drug Likeness
0.331
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
10
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
1
Es Count S Ch3
4
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
22
Num Ring Bonds
21
Organic Count
29
Rad Of Gyration
3.40369
Shadow Xyfrac
0.61163
Shadow Xzfrac
0.62967
Shadow Yzfrac
0.63812
Strain Energy
38.72
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
394.142
Molecular Sasa
569.942
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.9226
Shadow Ylength
10.9089
Shadow Zlength
6.08853
Admet Bbb Level
4
Isomeric Smiles
CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC4=C(C3=O)C=CC(=C4O)O)O)C
Molecular Savol
504.75
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.81877
Admet Solubility
-5.651
Canonical Smiles
CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC4=C(C3=O)C=CC(=C4O)O)O)C
Herb Alias Names
Macluraxanthone5848-14-6NSC1072285,9,10-trihydroxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6-oneSpectrum_000523SpecPlus_000294NSC 107228CHEBI:6623DTXSID40207172
Minimized Energy
9.67
Molecular Weight
394.140
Molecular Volume
308.69
Molecular Weight
394.4 g/mol
Num Macro Chains
0
Molecular Formula
C23H22O6
Molecular Formula
C23H22O6
Molecular Formula
C23H22O6
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
29
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
162.057
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.677
Admet Ext Hepatotoxic
-3.10571
Admet Unknown Alog P98
0
Molecular Surface Area
398.76
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
96.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.284
Admet Ext Ppb Applicability#Md
12.2574
Fda Maximum Daily Dose (Fdamdd)
0.789
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.754
Admet Ext Ppb Applicability#Mdpvalue
0.051291
Molecular Fractional Polar Surface Area
0.241
Admet Ext Hepatotoxic Applicability#Md
10.5079
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000542
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.026294
Quantitative Estimate Of Drug Likeness（Qed）
0.331