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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25572
- Core Entity Id
- 31618
- Source Entity Count
- 1
- Preferred Name
- Mammeigin
- Name En
- Pubchem Id
- 5319255
- Smiles Canonical
- CC(C)CC(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C
- Molecular Formula
- C25H24O5
- Molecular Weight
- 404.4620
- Inchikey
- VSDJRZADBKXDHP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H24O5/c1-14(2)12-18(26)21-22(28)20-17(15-8-6-5-7-9-15)13-19(27)29-23(20)16-10-11-25(3,4)30-24(16)21/h5-11,13-14,28H,12H2,1-4H3
- Isomeric Smiles
- CC(C)CC(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.5786
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4540
- Polar Surface Area
- 72.8300
- Molecular Volume
- 329.6200
- Alogp
- 5.0380
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mammea a/a cyclo d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mammea a/a cyclo d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mammeigin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mammeigin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mammeigin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mammeigin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
mammea a/a cyclo d
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
Name
2289-11-4
Role
alias
Source
HERB_v2
Preferred
No
Name
2289-11-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-6'',6''-dimethyl-6-(3-methylbutyryl)-4-phenylpyrano[2'',3'':7,8]coumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-6'',6''-dimethyl-6-(3-methylbutyryl)-4-phenylpyrano[2'',3'':7,8]coumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-8,8-dimethyl-6-(3-methyl-butyryl)-4-phenyl-8H-pyrano[2,3-f]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-8,8-dimethyl-6-(3-methyl-butyryl)-4-phenyl-8H-pyrano[2,3-f]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-8,8-dimethyl-6-(3-methylbutanoyl)-4-phenylpyrano[2,3-h]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-8,8-dimethyl-6-(3-methylbutanoyl)-4-phenylpyrano[2,3-h]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50172749
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50172749
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:171865
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:171865
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL195013
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL195013
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12100028
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12100028
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mammea A/A cyclo D
Role
alias
Source
HERB_v2
Preferred
No
Name
Mammea A/A cyclo D
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mammeigin
Role
alias
Source
HERB_v2
Preferred
No
Name
Mammeigin
Role
alias
Source
itcmdb_public
Preferred
No
Name
mammeigin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Mammea a/a cyclo d铁力木TIE LI MUCommon Mesua2289-11-45-Hydroxy-6'',6''-dimethyl-6-(3-methylbutyryl)-4-phenylpyrano[2'',3'':7,8]coumarin5-Hydroxy-8,8-dimethyl-6-(3-methyl-butyryl)-4-phenyl-8H-pyrano[2,3-f]chromen-2-one5-hydroxy-8,8-dimethyl-6-(3-methylbutanoyl)-4-phenylpyrano[2,3-h]chromen-2-oneBDBM50172749CHEBI:171865CHEMBL195013LMPK12100028
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034377HBIN034381
Npass
NPC161864NPC208303
Tcmid
1346031492
Pub Chem
5319255
Tcmbank
TCMBANKIN031175TCMBANKIN046083TCMBANKIN059227
Etcm Ingredient
Mammeigin
Itcmdb Generated
ITX-INGREDIENT-20BE7DEF3415ITX-INGREDIENT-4D05605B7BBDITX-INGREDIENT-8C7A12B231F6
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.12323
Jx
1.98208
Jy
2.05325
Bic
0.75986
Cic
0.78365
Phi
5.05906
Sic
0.84029
Log D
4.335
Sc 0
30
Sc 1
33
Sc 2
50
Alog P
5.038
Chi 0
21.629
Chi 1
14.1763
Chi 2
14.1578
In Ch I
InChI=1S/C25H24O5/c1-14(2)12-18(26)21-22(28)20-17(15-8-6-5-7-9-15)13-19(27)29-23(20)16-10-11-25(3,4)30-24(16)21/h5-11,13-14,28H,12H2,1-4H3
Mol Wt
404.4620000000001
Pmi X
426.215
Energy
61.52
Sc 3 C
15
Sc 3 P
67
Smiles
CC(C)CC(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)Cc1([H])c([H])c([H])c([H])c(C2=C([H])C(=O)Oc(c(C([H])=C([H])C(C([H])([H])[H])(C([H])([H])[H])O3)c3c(C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])c4O[H])c24)c1[H]
Zagreb
166
Chi 3 C
3.2654
Chi 3 P
10.8447
Chi V 0
17.4835
Chi V 1
10.0136
Chi V 2
8.57565
Kappa 1
23.168
Kappa 2
9.0944
Kappa 3
4.71552
Mol Log P
5.578600000000005
Sc 3 Ch
0
Alog P Mr
116.266
Chi 3 Ch
0
Dipole X
5.14533
Dipole Y
3.40807
Dipole Z
0.03288
Iac Mean
1.35219
In Ch Ikey
VSDJRZADBKXDHP-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
铁力木非洲黄果木
Admet Bbb
0.244
Chi V 3 C
1.76766
Chi V 3 P
5.12492
Es Sum D O
25.547
Es Sum T N
0
E Adj Equ
481.926
E Adj Mag
664.386
Hba Count
4
Hbd Count
1
Iac Total
73.0188
Jurs Rasa
0.83227
Jurs Rncg
0.16598
Jurs Rncs
1.77848
Jurs Rpcg
0.27931
Jurs Rpcs
2.63099
Jurs Rpsa
0.16772
Jurs Sasa
600.426
Jurs Tasa
499.718
Jurs Tpsa
100.708
Num Atoms
30
Num Bonds
33
Num Rings
4
Shadow Xy
110.303
Shadow Xz
53.0113
Shadow Yz
48.9883
Shadow Nu
2.52166
Tcm Name2
FEI ZHOU HUANG GUO MUTIE LI MU
V Adj Equ
340.417
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/5175.mol2/TCM_database/2007_3d_all/13467.mol2
Reference
12401240, 1521, 5478
Chi V 3 Ch
0
Dipole Mag
6.17175
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
11.305
Es Sum Ss O
11.626
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.4143
Kappa 2 Am
7.43458
Kappa 3 Am
3.70859
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
9.258
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.948
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.986
Es Sum Dss C
-0.238
Es Sum S Ch3
7.616
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-426.044
Jurs Dpsa 3
54.6493
Jurs Fnsa 1
0.85478
Jurs Fnsa 2
-1.85032
Jurs Fnsa 3
-0.07897
Jurs Fpsa 1
0.14521
Jurs Fpsa 2
0.15134
Jurs Fpsa 3
0.01205
Jurs Pnsa 1
513.235
Jurs Pnsa 2
-1110.98
Jurs Pnsa 3
-47.4131
Jurs Ppsa 1
87.191
Jurs Ppsa 3
7.2362
Jurs Wnsa 1
308.159
Jurs Wnsa 2
-667.059
Jurs Wnsa 3
-28.4681
Jurs Wpsa 1
52.3517
Jurs Wpsa 3
4.3448
Num Pi Bonds
0
Tcm Name En
African Mammey AppleCommon 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
0.26
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.108
Es Sum Sss Nh
0
Es Sum Ssss C
-0.67
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
5.038
Admet Ext Ppb
6.69484
Drug Likeness
0.454
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
24
Num Ring Bonds
22
Organic Count
30
Rad Of Gyration
3.46081
Shadow Xyfrac
0.54954
Shadow Xzfrac
0.61621
Shadow Yzfrac
0.61545
Strain Energy
40.4
Es Count Ss Ch2
1
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
611.48
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.7286
Shadow Ylength
13.6276
Shadow Zlength
5.84081
Admet Bbb Level
1
Isomeric Smiles
CC(C)CC(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C
Molecular Savol
539.684
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.08125
Admet Solubility
-6.193
Canonical Smiles
CC(C)CC(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C
Herb Alias Names
MammeiginCHEMBL1950135-Hydroxy-6'',6''-dimethyl-6-(3-methylbutyryl)-4-phenylpyrano[2'',3'':7,8]coumarin5-hydroxy-8,8-dimethyl-6-(3-methylbutanoyl)-4-phenylpyrano[2,3-h]chromen-2-one5-Hydroxy-8,8-dimethyl-6-(3-methyl-butyryl)-4-phenyl-8H-pyrano[2,3-f]chromen-2-one2289-11-4CHEBI:171865BDBM50172749LMPK12100028
Minimized Energy
21.12
Molecular Weight
404.160
Molecular Volume
329.62
Molecular Weight
404.455404.5 g/mol
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
117.893
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-6.023
Admet Ext Hepatotoxic
-1.24849
Admet Unknown Alog P98
0
Molecular Surface Area
410.66
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
0.192
Admet Ext Ppb Applicability#Md
14.3427
Fda Maximum Daily Dose (Fdamdd)
0.534
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.174
Admet Ext Ppb Applicability#Mdpvalue
2.1e-05
Molecular Fractional Polar Surface Area
0.177
Admet Ext Hepatotoxic Applicability#Md
12.9786
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000201
Admet Ext Hepatotoxic Applicability#Mdpvalue
2e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.454