Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25910
- Core Entity Id
- 31992
- Source Entity Count
- 1
- Preferred Name
- Mesuarin
- Name En
- Pubchem Id
- 5319382
- Smiles Canonical
- CC(C)C(=O)C1=C(C2=C(C3=C1OC(C=C3)(C)C)OC(=O)C=C2C4=CC=CC=C4)OC
- Molecular Formula
- C25H24O5
- Molecular Weight
- 404.4620
- Inchikey
- YZTNMIZRHXSBOA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H24O5/c1-14(2)21(27)20-23-16(11-12-25(3,4)30-23)22-19(24(20)28-5)17(13-18(26)29-22)15-9-7-6-8-10-15/h6-14H,1-5H3
- Isomeric Smiles
- CC(C)C(=O)C1=C2C(=C3C(=C1OC)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.4915
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4250
- Polar Surface Area
- 61.8300
- Molecular Volume
- 330.9900
- Alogp
- 5.0180
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mesuarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mesuarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mesuarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
mesuarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
铁力木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIE LI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Mesua
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
铁力木TIE LI MUCommon Mesua
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034804
Npass
NPC13050
Tcmid
13800
Pub Chem
5319382
Tcmbank
TCMBANKIN030080TCMBANKIN053576
Etcm Ingredient
Mesuarin
Itcmdb Generated
ITX-INGREDIENT-740C2DC01C1BITX-INGREDIENT-ECE61126DF13
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.12323
Jx
2.05127
Jy
2.13362
Bic
0.75986
Cic
0.78365
Phi
5.05906
Sic
0.84029
Log D
5.018
Sc 0
30
Sc 1
33
Sc 2
50
Alog P
5.018
Chi 0
21.629
Chi 1
14.2312
Chi 2
13.867
In Ch I
InChI=1S/C25H24O5/c1-14(2)21(27)20-23-16(11-12-25(3,4)30-23)22-19(24(20)28-5)17(13-18(26)29-22)15-9-7-6-8-10-15/h6-14H,1-5H3
Mol Wt
404.462
Pmi X
325.836
Energy
89.83
Sc 3 C
15
Sc 3 P
69
Smiles
CC(C)C(=O)C1=C(C2=C(C3=C1OC(C=C3)(C)C)OC(=O)C=C2C4=CC=CC=C4)OC
Zagreb
166
Chi 3 C
3.09086
Chi 3 P
11.249
Chi V 0
17.7374
Chi V 1
9.92921
Chi V 2
8.2581
Kappa 1
23.168
Kappa 2
9.0944
Kappa 3
4.44612
Mol Log P
5.491500000000005
Sc 3 Ch
0
Alog P Mr
116.46
Chi 3 Ch
0
Dipole X
2.28229
Dipole Y
-4.23905
Dipole Z
-0.37973
Iac Mean
1.35219
In Ch Ikey
YZTNMIZRHXSBOA-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
铁力木
Admet Bbb
0.426
Chi V 3 C
1.62997
Chi V 3 P
5.20786
Es Sum D O
25.767
Es Sum T N
0
E Adj Equ
481.926
E Adj Mag
664.386
Hba Count
5
Hbd Count
0
Iac Total
73.0188
Jurs Rasa
0.83724
Jurs Rncg
0.16565
Jurs Rncs
0.42597
Jurs Rpcg
0.26598
Jurs Rpcs
2.5697
Jurs Rpsa
0.16275
Jurs Sasa
578.111
Jurs Tasa
484.019
Jurs Tpsa
94.0922
Num Atoms
30
Num Bonds
33
Num Rings
4
Shadow Xy
107.218
Shadow Xz
56.2431
Shadow Yz
45.811
Shadow Nu
2.50114
Tcm Name2
TIE LI MU
V Adj Equ
340.417
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/5332.mol2
Reference
1278
Chi V 3 Ch
0
Dipole Mag
4.82934
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
17.637
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.4143
Kappa 2 Am
7.43458
Kappa 3 Am
3.4877
Num Hdonors
0
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
9.514
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.453
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.183
Es Sum Dss C
0.074
Es Sum S Ch3
9.005
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-342.864
Jurs Dpsa 3
49.9966
Jurs Fnsa 1
0.79653
Jurs Fnsa 2
-1.67208
Jurs Fnsa 3
-0.07256
Jurs Fpsa 1
0.20346
Jurs Fpsa 2
0.22267
Jurs Fpsa 3
0.01392
Jurs Pnsa 1
460.487
Jurs Pnsa 2
-966.643
Jurs Pnsa 3
-41.9443
Jurs Ppsa 1
117.623
Jurs Ppsa 3
8.05229
Jurs Wnsa 1
266.213
Jurs Wnsa 2
-558.826
Jurs Wnsa 3
-24.2485
Jurs Wpsa 1
67.9993
Jurs Wpsa 3
4.65511
Num Pi Bonds
0
Tcm Name En
Common Mesua
Admet Psa 2 D
61.391
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.27
Es Sum Sss Nh
0
Es Sum Ssss C
-0.617
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
5.018
Admet Ext Ppb
6.60516
Drug Likeness
0.425
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
3
Es Count S Ch3
5
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
24
Num Ring Bonds
22
Organic Count
30
Rad Of Gyration
3.34197
Shadow Xyfrac
0.6122
Shadow Xzfrac
0.63777
Shadow Yzfrac
0.65423
Strain Energy
51.76
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
404.162
Molecular Sasa
613.25
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.8515
Shadow Ylength
11.7924
Shadow Zlength
5.93786
Admet Bbb Level
1
Isomeric Smiles
CC(C)C(=O)C1=C2C(=C3C(=C1OC)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C
Molecular Savol
540.858
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.07981
Admet Solubility
-6.619
Canonical Smiles
CC(C)C(=O)C1=C2C(=C3C(=C1OC)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C
Minimized Energy
38.07
Molecular Weight
404.160
Molecular Volume
330.99
Molecular Weight
404.455
Num Macro Chains
0
Molecular Formula
C25H24O5
Molecular Formula
C25H24O5
Molecular Formula
C25H24O5
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
88.4219
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-6.479
Admet Ext Hepatotoxic
-2.36446
Admet Unknown Alog P98
0
Molecular Surface Area
417.18
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
61.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.144
Admet Ext Ppb Applicability#Md
13.9342
Fda Maximum Daily Dose (Fdamdd)
0.097
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.5328
Admet Ext Ppb Applicability#Mdpvalue
0.00014
Molecular Fractional Polar Surface Area
0.148
Admet Ext Hepatotoxic Applicability#Md
11.4922
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000084
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001154
Quantitative Estimate Of Drug Likeness（Qed）
0.425