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Herb: 11Ingredient: 1Target: 12Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36879
- Core Entity Id
- 44190
- Source Entity Count
- 1
- Preferred Name
- Xanthyletin
- Name En
- Pubchem Id
- 65188
- Smiles Canonical
- CC1(C=CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)C
- Molecular Formula
- C14H12O3
- Molecular Weight
- 228.2470
- Inchikey
- QOTBQNVNUBKJMS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H12O3/c1-14(2)6-5-10-7-9-3-4-13(15)16-11(9)8-12(10)17-14/h3-8H,1-2H3
- Isomeric Smiles
- CC1(C=CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)C
- Cas Id
- Ob Score
- Mol Logp
- 2.9772
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6510
- Polar Surface Area
- 35.5300
- Molecular Volume
- 181.7800
- Alogp
- 2.6870
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Xanthyletin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Xanthyletin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Xanthyletin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
小夏密柑
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus tamurana
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
2,2-dimethylpyrano[3,2-g]chromen-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2-dimethylpyrano[3,2-g]chromen-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
553-19-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
553-19-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:10073
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:10073
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL303846
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL303846
Role
alias
Source
HERB_v2
Preferred
No
Name
SpecPlus_000132
Role
alias
Source
HERB_v2
Preferred
No
Name
SpecPlus_000132
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum_000673
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum_000673
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3N789LD38N
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3N789LD38N
Role
alias
Source
HERB_v2
Preferred
No
Name
XANTHYLETIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
XANTHYLETIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Xanthyletine
Role
alias
Source
HERB_v2
Preferred
No
Name
Xanthyletine
Role
alias
Source
itcmdb_public
Preferred
No
Name
xanthyletin
Role
alias
Source
TCMBank
Preferred
No
Name
柠檬根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NING MENG GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lemon Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
小夏密柑Citrus tamurana2,2-dimethylpyrano[3,2-g]chromen-8-one553-19-5CHEBI:10073CHEMBL303846SpecPlus_000132Spectrum_000673UNII-3N789LD38NXANTHYLETIN [MI]Xanthyletine柠檬根NING MENG GENLemon Root
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048473
Npass
NPC257188
Tcmid
22765
Tcm Id
2504889
Pub Chem
65188
Tcmbank
TCMBANKIN037331TCMBANKIN057597
Itcmdb Generated
ITX-INGREDIENT-BC863B26FC25
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.02863
Jx
2.05058
Jy
2.13515
Bic
0.65218
Cic
1.05882
Phi
2.08213
Sic
0.74095
Log D
2.687
Sc 0
17
Sc 1
19
Sc 2
29
Alog P
2.687
Chi 0
12.0436
Chi 1
8.0336
Chi 2
8.33695
In Ch I
InChI=1S/C14H12O3/c1-14(2)6-5-10-7-9-3-4-13(15)16-11(9)8-12(10)17-14/h3-8H,1-2H3
Mol Wt
228.247
Pmi X
48.6124
Energy
27.56
Sc 3 C
9
Sc 3 P
36
Smiles
C1(C([H])([H])[H])(C([H])([H])[H])Oc(c([H])c(OC(=O)C([H])=C2[H])c2c3[H])c3C([H])=C1[H]
Zagreb
96
Chi 3 C
2.16244
Chi 3 P
6.28638
Chi V 0
9.68884
Chi V 1
5.49668
Chi V 2
4.72113
Kappa 1
12.0554
Kappa 2
4.28061
Kappa 3
2.41975
Mol Log P
2.977200000000002
Sc 3 Ch
0
Alog P Mr
66.015
Chi 3 Ch
0
Dipole X
-3.05807
Dipole Y
-0.73421
Dipole Z
0.10526
Iac Mean
1.37255
In Ch Ikey
QOTBQNVNUBKJMS-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
小夏密柑
Admet Bbb
0.12
Chi V 3 C
1.06113
Chi V 3 P
2.78902
Es Sum D O
11.157
Es Sum T N
0
E Adj Equ
229.559
E Adj Mag
339.763
Hba Count
3
Hbd Count
0
Iac Total
39.804
Jurs Rasa
0.77639
Jurs Rncg
0.29721
Jurs Rncs
2.86613
Jurs Rpcg
0.4977
Jurs Rpcs
4.56795
Jurs Rpsa
0.2236
Jurs Sasa
386.057
Jurs Tasa
299.734
Jurs Tpsa
86.3232
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
59.0437
Shadow Xz
42.9762
Shadow Yz
23.5192
Shadow Nu
2.12866
Tcm Name2
Citrus tamurana
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/2007_3d_all/22781.mol2
Reference
5, 6, 658, 660, 3058, 5048, 5253
Chi V 3 Ch
0
Dipole Mag
3.14672
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
0
Es Sum Ss O
10.954
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.4444
Kappa 2 Am
3.38902
Kappa 3 Am
1.83569
Num Hdonors
0
Num Chains
3
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
3.732
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.212
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
7.226
Es Sum Dss C
-0.345
Es Sum S Ch3
3.967
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-203.463
Jurs Dpsa 3
34.0661
Jurs Fnsa 1
0.76351
Jurs Fnsa 2
-0.86159
Jurs Fnsa 3
-0.0772
Jurs Fpsa 1
0.23648
Jurs Fpsa 2
0.138
Jurs Fpsa 3
0.01104
Jurs Pnsa 1
294.76
Jurs Pnsa 2
-332.622
Jurs Pnsa 3
-29.8014
Jurs Ppsa 1
91.2969
Jurs Ppsa 3
4.26474
Jurs Wnsa 1
113.794
Jurs Wnsa 2
-128.411
Jurs Wnsa 3
-11.505
Jurs Wpsa 1
35.2458
Jurs Wpsa 3
1.64643
Num Pi Bonds
0
Tcm Name En
Lemon Root
Admet Psa 2 D
35.16
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
0
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
-0.324
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
2.687
Admet Ext Ppb
-1.0753
Drug Likeness
0.651
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
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
3
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
16
Organic Count
17
Rad Of Gyration
2.66037
Shadow Xyfrac
0.76289
Shadow Xzfrac
0.59047
Shadow Yzfrac
0.64687
Strain Energy
20.84
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
228.079
Molecular Sasa
395.961
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.447
Shadow Ylength
6.21787
Shadow Zlength
5.84735
Admet Bbb Level
1
Isomeric Smiles
CC1(C=CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)C
Molecular Savol
352.279
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.11941
Admet Solubility
-4.17
Canonical Smiles
CC1(C=CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)C
Herb Alias Names
553-19-5Xanthyletine2,2-dimethylpyrano[3,2-g]chromen-8-oneUNII-3N789LD38NSpectrum_000673SpecPlus_000132XANTHYLETIN [MI]CHEMBL303846CHEBI:10073
Minimized Energy
6.72
Molecular Volume
181.78
Molecular Weight
228.24 g/mol
Num Macro Chains
0
Molecular Formula
C14H12O3
Molecular Formula
C14H12O3
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
17
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
55.5519
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.682
Admet Ext Hepatotoxic
-2.55342
Admet Unknown Alog P98
0
Molecular Surface Area
226.35
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
35.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.14
Admet Ext Ppb Applicability#Md
12.3825
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.5995
Admet Ext Ppb Applicability#Mdpvalue
0.036998
Molecular Fractional Polar Surface Area
0.156
Admet Ext Hepatotoxic Applicability#Md
11.0491
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000006
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.005295