Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25475
- Core Entity Id
- 31510
- Source Entity Count
- 1
- Preferred Name
- Mahuangnin a
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C30H24O10
- Molecular Weight
- 544.5060
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.2420
- Num H Donors
- 7
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 169.3000
- Molecular Volume
- 401.6500
- Alogp
- 4.2420
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mahuangnin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mahuangnin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mahuangnin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
mahuangnin a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034264
Tcmid
31477
Tcmbank
TCMBANKIN042054
Etcm Ingredient
Mahuangnin A
Itcmdb Generated
ITX-INGREDIENT-AF8CB3A4C184
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.84394
Jx
1.42132
Jy
1.48761
Bic
0.65618
Cic
1.47798
Phi
5.72247
Sic
0.72228
Log D
4.234
Sc 0
40
Sc 1
46
Sc 2
72
Alog P
4.242
Chi 0
27.9216
Chi 1
19.1575
Chi 2
18.8661
Pmi X
574.854
Energy
98.41
Sc 3 C
21
Sc 3 P
106
Zagreb
236
Chi 3 C
3.65009
Chi 3 P
16.7464
Chi V 0
20.7226
Chi V 1
12.5987
Chi V 2
10.2343
Kappa 1
28.7524
Kappa 2
10.8634
Kappa 3
4.75507
Sc 3 Ch
0
Alog P Mr
138.799
Chi 3 Ch
0
Dipole X
-2.95624
Dipole Y
-3.30394
Dipole Z
1.50912
Iac Mean
1.46148
Is Chiral
0
Chi V 3 C
1.47282
Chi V 3 P
7.81529
Es Sum D O
0
Es Sum T N
0
E Adj Equ
758.83
E Adj Mag
1032.47
Hba Count
3
Hbd Count
7
Iac Total
93.5349
Jurs Rasa
0.56045
Jurs Rncg
0.10043
Jurs Rncs
3.05605
Jurs Rpcg
0.17334
Jurs Rpcs
0
Jurs Rpsa
0.43954
Jurs Sasa
698.139
Jurs Tasa
391.272
Jurs Tpsa
306.867
Num Atoms
40
Num Bonds
46
Num Rings
7
Shadow Xy
128.461
Shadow Xz
79.9786
Shadow Yz
56.0061
Shadow Nu
2.80276
V Adj Equ
507.904
V Adj Mag
600.168
Mol2 Path
/TCM_database/2003_3d_all/5132.mol2
Reference
1230
Chi V 3 Ch
0
Dipole Mag
4.68324
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
74.653
Es Sum Ss O
18.867
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
25.448
Kappa 2 Am
8.99478
Kappa 3 Am
3.79002
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
7
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
15.786
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.233
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
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-476.901
Jurs Dpsa 3
126.604
Jurs Fnsa 1
0.84155
Jurs Fnsa 2
-3.26486
Jurs Fnsa 3
-0.171
Jurs Fpsa 1
0.15844
Jurs Fpsa 2
0.21239
Jurs Fpsa 3
0.01034
Jurs Pnsa 1
587.52
Jurs Pnsa 2
-2279.32
Jurs Pnsa 3
-119.381
Jurs Ppsa 1
110.619
Jurs Ppsa 3
7.22277
Jurs Wnsa 1
410.171
Jurs Wnsa 2
-1591.28
Jurs Wnsa 3
-83.3444
Jurs Wpsa 1
77.2274
Jurs Wpsa 3
5.0425
Num Pi Bonds
0
Admet Psa 2 D
172.498
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
7
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.01
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.416
Es Sum Sss Nh
0
Es Sum Ssss C
-1.886
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
7
Admet Alog P98
4.242
Admet Ext Ppb
-4.5606
Es Count Aa Ch
11
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
13
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
0
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 Fragments
1
Num Hydrogens
24
Num Ring Bonds
37
Organic Count
40
Rad Of Gyration
4.09386
Shadow Xyfrac
0.50253
Shadow Xzfrac
0.60677
Shadow Yzfrac
0.61407
Strain Energy
85.89
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
544.137
Molecular Sasa
706.981
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.2206
Shadow Ylength
13.2995
Shadow Zlength
6.85771
Admet Bbb Level
4
Molecular Savol
629.465
Num Atom Classes
36
Num Bridge Bonds
10
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
2.16416
Admet Solubility
-6.745
Minimized Energy
12.52
Molecular Weight
544.140
Molecular Volume
401.65
Molecular Weight
544.506
Num Macro Chains
0
Molecular Formula
C30H24O10
Molecular Formula
C30H24O10
Molecular Formula
C30H24O10
Num Aromatic Bonds
24
Num Aromatic Rings
4
Num Explicit Atoms
40
Num Explicit Bonds
46
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
2
Molecular Polar Sasa
283.254
Num Bridge Head Atoms
2
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-3.633
Admet Ext Hepatotoxic
-1.43354
Admet Unknown Alog P98
0
Molecular Surface Area
469.31
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
1
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
169.3
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.4
Admet Ext Ppb Applicability#Md
13.2736
Fda Maximum Daily Dose (Fdamdd)
0.108
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.7906
Admet Ext Ppb Applicability#Mdpvalue
0.002108
Molecular Fractional Polar Surface Area
0.36
Admet Ext Hepatotoxic Applicability#Md
10.527
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.024973
Quantitative Estimate Of Drug Likeness（Qed）
0.199