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: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25908
- Core Entity Id
- 31989
- Source Entity Count
- 1
- Preferred Name
- Mesuagin
- Name En
- Pubchem Id
- 5319380
- Smiles Canonical
- CC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C
- Molecular Formula
- C24H22O5
- Molecular Weight
- 390.4350
- Inchikey
- SVCPILBFQWTZFW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C24H22O5/c1-13(2)20(26)19-21(27)18-16(14-8-6-5-7-9-14)12-17(25)28-22(18)15-10-11-24(3,4)29-23(15)19/h5-13,27H,1-4H3
- Isomeric Smiles
- CC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.1885
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4920
- Polar Surface Area
- 72.8300
- Molecular Volume
- 319.3300
- Alogp
- 4.7930
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mesuagin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mesuagin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mesuagin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mesuagin
Role
preferred
Source
ETCM_v2
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
Name
21721-08-4
Role
alias
Source
HERB_v2
Preferred
No
Name
21721-08-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-6'',6''-dimethyl-6-isobutyryl-4-phenylpyrano[2'',3'':7,8]coumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-6'',6''-dimethyl-6-isobutyryl-4-phenylpyrano[2'',3'':7,8]coumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-6-isobutyryl-8,8-dimethyl-4-phenyl-8H-pyrano[2,3-f]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-6-isobutyryl-8,8-dimethyl-4-phenyl-8H-pyrano[2,3-f]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:166644
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:166644
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL198546
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL198546
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901117043
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901117043
Role
alias
Source
HERB_v2
Preferred
No
Name
XC74W77RWH
Role
alias
Source
HERB_v2
Preferred
No
Name
XC74W77RWH
Role
alias
Source
itcmdb_public
Preferred
No
Name
mammea A/ADcyclo D
Role
alias
Source
HERB_v2
Preferred
No
Name
mammea A/ADcyclo D
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
铁力木TIE LI MUCommon Mesua21721-08-45-Hydroxy-6'',6''-dimethyl-6-isobutyryl-4-phenylpyrano[2'',3'':7,8]coumarin5-Hydroxy-6-isobutyryl-8,8-dimethyl-4-phenyl-8H-pyrano[2,3-f]chromen-2-oneCHEBI:166644CHEMBL198546DTXSID901117043XC74W77RWHmammea A/ADcyclo D
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034802
Npass
NPC297886
Tcmid
13798
Pub Chem
5319380
Tcmbank
TCMBANKIN027837TCMBANKIN046032
Etcm Ingredient
Mesuagin
Itcmdb Generated
ITX-INGREDIENT-1134808CBD72ITX-INGREDIENT-E614428FB266
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.04729
Jx
2.02297
Jy
2.09684
Bic
0.75056
Cic
0.81068
Phi
4.61682
Sic
0.83312
Log D
4.089
Sc 0
29
Sc 1
32
Sc 2
49
Alog P
4.793
Chi 0
20.9219
Chi 1
13.6932
Chi 2
13.6541
In Ch I
InChI=1S/C24H22O5/c1-13(2)20(26)19-21(27)18-16(14-8-6-5-7-9-14)12-17(25)28-22(18)15-10-11-24(3,4)29-23(15)19/h5-13,27H,1-4H3
Mol Wt
390.4350000000001
Pmi X
328.182
Energy
63.47
Sc 3 C
15
Sc 3 P
67
Smiles
CC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C
Zagreb
162
Chi 3 C
3.14723
Chi 3 P
11.0031
Chi V 0
16.7764
Chi V 1
9.54044
Chi V 2
8.07346
Kappa 1
22.2031
Kappa 2
8.50145
Kappa 3
4.21652
Mol Log P
5.188500000000005
Sc 3 Ch
0
Alog P Mr
111.691
Chi 3 Ch
0
Dipole X
3.60531
Dipole Y
3.38276
Dipole Z
0.02746
Iac Mean
1.36347
In Ch Ikey
SVCPILBFQWTZFW-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
铁力木
Admet Bbb
0.168
Chi V 3 C
1.63484
Chi V 3 P
5.02322
Es Sum D O
25.399
Es Sum T N
0
E Adj Equ
466.15
E Adj Mag
648.242
Hba Count
4
Hbd Count
1
Iac Total
69.5375
Jurs Rasa
0.81542
Jurs Rncg
0.17022
Jurs Rncs
1.89686
Jurs Rpcg
0.27768
Jurs Rpcs
2.68275
Jurs Rpsa
0.18457
Jurs Sasa
567.813
Jurs Tasa
463.006
Jurs Tpsa
104.807
Num Atoms
29
Num Bonds
32
Num Rings
4
Shadow Xy
103.738
Shadow Xz
56.2434
Shadow Yz
47.5575
Shadow Nu
2.52509
Tcm Name2
TIE LI MU
V Adj Equ
326.548
V Adj Mag
384
Mol2 Path
/TCM_database/2007_3d_all/13805.mol2
Reference
1276
Chi V 3 Ch
0
Dipole Mag
4.9439
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
11.241
Es Sum Ss O
11.574
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.4562
Kappa 2 Am
6.88152
Kappa 3 Am
3.27215
Num Hdonors
1
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
9.234
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.884
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.963
Es Sum Dss C
-0.274
Es Sum S Ch3
7.248
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-405.024
Jurs Dpsa 3
53.208
Jurs Fnsa 1
0.85665
Jurs Fnsa 2
-1.80818
Jurs Fnsa 3
-0.08153
Jurs Fpsa 1
0.14334
Jurs Fpsa 2
0.15027
Jurs Fpsa 3
0.01218
Jurs Pnsa 1
486.418
Jurs Pnsa 2
-1026.71
Jurs Pnsa 3
-46.2889
Jurs Ppsa 1
81.3943
Jurs Ppsa 3
6.91911
Jurs Wnsa 1
276.194
Jurs Wnsa 2
-582.977
Jurs Wnsa 3
-26.2834
Jurs Wpsa 1
46.2167
Jurs Wpsa 3
3.92876
Num Pi Bonds
0
Tcm Name En
Common Mesua
Admet Psa 2 D
73.277
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
1
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
-0.352
Es Sum Sss Nh
0
Es Sum Ssss C
-0.671
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
4.793
Admet Ext Ppb
5.85397
Drug Likeness
0.492
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
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
5
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
22
Organic Count
29
Rad Of Gyration
3.36864
Shadow Xyfrac
0.54844
Shadow Xzfrac
0.6518
Shadow Yzfrac
0.63487
Strain Energy
43.35
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
390.147
Molecular Sasa
586.7
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.761
Shadow Ylength
12.8142
Shadow Zlength
5.84573
Admet Bbb Level
1
Isomeric Smiles
CC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C
Molecular Savol
519.172
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.7276
Admet Solubility
-6.094
Canonical Smiles
CC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C
Herb Alias Names
21721-08-4CHEMBL1985465-Hydroxy-6'',6''-dimethyl-6-isobutyryl-4-phenylpyrano[2'',3'':7,8]coumarin5-Hydroxy-6-isobutyryl-8,8-dimethyl-4-phenyl-8H-pyrano[2,3-f]chromen-2-onemammea A/ADcyclo DMammea A/AD cyclo DXC74W77RWHCHEBI:166644DTXSID901117043
Minimized Energy
20.12
Molecular Weight
390.150
Molecular Volume
319.33
Molecular Weight
390.4 g/mol
Num Macro Chains
0
Molecular Formula
C24H22O5
Molecular Formula
C24H22O5
Molecular Formula
C24H22O5
Num Rotatable Bonds
3
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
2
Num Rotatable Bonds
3
Molecular Polar Sasa
117.893
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-5.789
Admet Ext Hepatotoxic
-1.49252
Admet Unknown Alog P98
0
Molecular Surface Area
393.11
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
72.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.2
Admet Ext Ppb Applicability#Md
14.9906
Fda Maximum Daily Dose (Fdamdd)
0.211
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.0962
Admet Ext Ppb Applicability#Mdpvalue
1e-06
Molecular Fractional Polar Surface Area
0.185
Admet Ext Hepatotoxic Applicability#Md
12.2085
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000242
Admet Ext Hepatotoxic Applicability#Mdpvalue
6.8e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.492