Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36848
- Core Entity Id
- 44154
- Source Entity Count
- 1
- Preferred Name
- Xanthocerin
- Name En
- Pubchem Id
- 134771583
- Smiles Canonical
- CC1=CC(=O)OC2C1OC3=CC(=CC(=C3C2)O)O
- Molecular Formula
- C13H12O5
- Molecular Weight
- 248.2340
- Inchikey
- UTIAKKYPXWEEIG-DGCLKSJQSA-N
- Inchi
- InChI=1S/C13H12O5/c1-6-2-12(16)17-11-5-8-9(15)3-7(14)4-10(8)18-13(6)11/h2-4,11,13-15H,5H2,1H3/t11-,13-/m1/s1
- Isomeric Smiles
- CC1=CC(=O)O[C@H]2[C@@H]1OC3=CC(=CC(=C3C2)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.2730
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6760
- Polar Surface Area
- 75.9900
- Molecular Volume
- 187.2700
- Alogp
- 2.1150
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Xanthocerin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Xanthocerin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Xanthocerin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
xanthocerin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
文冠木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WEN GUAN MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Shinyleaf yellowhorn
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
文冠木WEN GUAN MUShinyleaf yellowhorn
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048436
Tcmid
22742
Pub Chem
134771583
Tcmbank
TCMBANKIN020908TCMBANKIN054905
Etcm Ingredient
Xanthocerin
Itcmdb Generated
ITX-INGREDIENT-59B7D15F84CDITX-INGREDIENT-D19AE741413A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.53049
Jx
1.95637
Jy
2.06666
Bic
0.76025
Cic
0.63943
Phi
2.56519
Sic
0.84665
Log D
1.52
Sc 0
18
Sc 1
20
Sc 2
30
Alog P
2.115
Chi 0
12.8614
Chi 1
8.54171
Chi 2
8.42699
In Ch I
InChI=1S/C13H12O5/c1-6-2-12(16)17-11-5-8-9(15)3-7(14)4-10(8)18-13(6)11/h2-4,11,13-15H,5H2,1H3/t11-,13-/m1/s1
Mol Wt
248.234
Pmi X
82.7203
Energy
28.19
Sc 3 C
8
Sc 3 P
40
Smiles
CC1=CC(=O)OC2C1OC3=CC(=CC(=C3C2)O)O
Zagreb
100
Chi 3 C
1.65425
Chi 3 P
6.78117
Chi V 0
9.71302
Chi V 1
5.64685
Chi V 2
4.54785
Kappa 1
13.005
Kappa 2
4.83555
Kappa 3
2.4
Mol Log P
1.273
Sc 3 Ch
0
Alog P Mr
62.194
Chi 3 Ch
0
Dipole X
-5.0475
Dipole Y
-3.39348
Dipole Z
0.69464
Iac Mean
1.48239
In Ch Ikey
UTIAKKYPXWEEIG-DGCLKSJQSA-N
Is Chiral
0
Tcm Name
文冠木
Admet Bbb
-0.716
Chi V 3 C
0.66544
Chi V 3 P
3.22894
Es Sum D O
11.322
Es Sum T N
0
E Adj Equ
243.936
E Adj Mag
354.413
Hba Count
3
Hbd Count
2
Iac Total
44.4718
Jurs Rasa
0.52325
Jurs Rncg
0.21189
Jurs Rncs
11.0794
Jurs Rpcg
0.36818
Jurs Rpcs
2.93454
Jurs Rpsa
0.47674
Jurs Sasa
397.886
Jurs Tasa
208.196
Jurs Tpsa
189.69
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
61.3007
Shadow Xz
46.3572
Shadow Yz
31.2939
Shadow Nu
2.13522
Tcm Name2
WEN GUAN MU
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/8994.mol2
Reference
842
Chi V 3 Ch
0
Dipole Mag
6.12171
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
19.197
Es Sum Ss O
10.881
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.5542
Kappa 2 Am
3.99624
Kappa 3 Am
1.90572
Num Hdonors
2
Num Chains
4
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
2.699
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.876
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.397
Es Sum Dss C
0.392
Es Sum S Ch3
1.797
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-197.419
Jurs Dpsa 3
68.593
Jurs Fnsa 1
0.74808
Jurs Fnsa 2
-1.27354
Jurs Fnsa 3
-0.15466
Jurs Fpsa 1
0.25191
Jurs Fpsa 2
0.1955
Jurs Fpsa 3
0.01773
Jurs Pnsa 1
297.652
Jurs Pnsa 2
-506.72
Jurs Pnsa 3
-61.535
Jurs Ppsa 1
100.233
Jurs Ppsa 3
7.05805
Jurs Wnsa 1
118.432
Jurs Wnsa 2
-201.617
Jurs Wnsa 3
-24.4839
Jurs Wpsa 1
39.8814
Jurs Wpsa 3
2.8083
Num Pi Bonds
0
Tcm Name En
Shinyleaf yellowhorn
Admet Psa 2 D
76.791
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.378
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.777
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
2.115
Admet Ext Ppb
-3.00851
Drug Likeness
0.676
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
1
Es Count Dss C
2
Es Count S Ch3
1
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
5
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
16
Organic Count
18
Rad Of Gyration
2.6411
Shadow Xyfrac
0.58102
Shadow Xzfrac
0.63544
Shadow Yzfrac
0.63333
Strain Energy
23.72
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
248.068
Molecular Sasa
402.191
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.4807
Shadow Ylength
8.45337
Shadow Zlength
5.84516
Admet Bbb Level
3
Isomeric Smiles
CC1=CC(=O)O[C@H]2[C@@H]1OC3=CC(=CC(=C3C2)O)O
Molecular Savol
356.135
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.95615
Admet Solubility
-3.063
Canonical Smiles
CC1=CC(=O)OC2C1OC3=CC(=CC(=C3C2)O)O
Minimized Energy
4.47
Molecular Weight
248.070
Molecular Volume
187.27
Molecular Weight
248.23 g/mol
Num Macro Chains
0
Molecular Formula
C13H12O5
Molecular Formula
C13H12O5
Molecular Formula
C13H12O5
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.502
Admet Ext Hepatotoxic
-2.93196
Admet Unknown Alog P98
0
Molecular Surface Area
227.97
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
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
75.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.314
Admet Ext Ppb Applicability#Md
14.0173
Fda Maximum Daily Dose (Fdamdd)
0.902
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.4352
Admet Ext Ppb Applicability#Mdpvalue
0.000097
Molecular Fractional Polar Surface Area
0.333
Admet Ext Hepatotoxic Applicability#Md
13.3667
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000009
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.682