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Herb: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25573
- Core Entity Id
- 31619
- Source Entity Count
- 1
- Preferred Name
- Mammeisin
- Name En
- Pubchem Id
- 5281419
- Smiles Canonical
- CC(C)CC(=O)C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O
- Molecular Formula
- C25H26O5
- Molecular Weight
- 406.4780
- Inchikey
- JIFOADIANOIMSK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H26O5/c1-14(2)10-11-17-23(28)22(19(26)12-15(3)4)24(29)21-18(13-20(27)30-25(17)21)16-8-6-5-7-9-16/h5-10,13,15,28-29H,11-12H2,1-4H3
- Isomeric Smiles
- CC(C)CC(=O)C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O
- Cas Id
- Ob Score
- Mol Logp
- 5.6087
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3160
- Polar Surface Area
- 83.8300
- Molecular Volume
- 346.4200
- Alogp
- 5.8650
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mammeisin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mammeisin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mammeisin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
mammeisin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
18483-64-2
Role
alias
Source
HERB_v2
Preferred
No
Name
18483-64-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Phenyl-5,7-dihydroxy-6-(3-methylbutanoyl)-8-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Phenyl-5,7-dihydroxy-6-(3-methylbutanoyl)-8-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-8-(3-methyl-2-butenyl)-6-(3-methyl-1-oxobutyl)-4-phenyl-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-8-(3-methyl-2-butenyl)-6-(3-methyl-1-oxobutyl)-4-phenyl-2H-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-6-(3-methylbutanoyl)-8-(3-methylbut-2-enyl)-4-phenylchromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-6-(3-methylbutanoyl)-8-(3-methylbut-2-enyl)-4-phenylchromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69990
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69990
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL194485
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL194485
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20171665
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20171665
Role
alias
Source
HERB_v2
Preferred
No
Name
MAMMEA A/AA
Role
alias
Source
HERB_v2
Preferred
No
Name
MAMMEA A/AA
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6913744
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6913744
Role
alias
Source
itcmdb_public
Preferred
No
Name
非洲黄果木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FEI ZHOU HUANG GUO MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
African Mammey Apple
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
18483-64-24-Phenyl-5,7-dihydroxy-6-(3-methylbutanoyl)-8-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one5,7-Dihydroxy-8-(3-methyl-2-butenyl)-6-(3-methyl-1-oxobutyl)-4-phenyl-2H-1-benzopyran-2-one5,7-dihydroxy-6-(3-methylbutanoyl)-8-(3-methylbut-2-enyl)-4-phenylchromen-2-oneCHEBI:69990CHEMBL194485DTXSID20171665MAMMEA A/AASCHEMBL6913744非洲黄果木FEI ZHOU HUANG GUO MUAfrican Mammey Apple
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034382
Npass
NPC1886
Tcmid
13466
Pub Chem
5281419
Tcmbank
TCMBANKIN031618TCMBANKIN053516
Etcm Ingredient
Mammeisin
Itcmdb Generated
ITX-INGREDIENT-3CDC32CCA4F0ITX-INGREDIENT-D8FE16F133F1
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.01506
Jx
2.2799
Jy
2.35288
Bic
0.74458
Cic
0.89182
Phi
6.46243
Sic
0.81824
Log D
5.816
Sc 0
30
Sc 1
32
Sc 2
46
Alog P
5.865
Chi 0
21.9993
Chi 1
14.2013
Chi 2
13.4172
In Ch I
InChI=1S/C25H26O5/c1-14(2)10-11-17-23(28)22(19(26)12-15(3)4)24(29)21-18(13-20(27)30-25(17)21)16-8-6-5-7-9-16/h5-10,13,15,28-29H,11-12H2,1-4H3
Mol Wt
406.4780000000001
Pmi X
479.237
Energy
53.66
Sc 3 C
12
Sc 3 P
61
Smiles
CC(C)CC(=O)C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O
Zagreb
156
Chi 3 C
2.52291
Chi 3 P
10.2174
Chi V 0
17.6522
Chi V 1
9.96872
Chi V 2
8.10677
Kappa 1
24.6387
Kappa 2
10.7448
Kappa 3
5.68879
Mol Log P
5.608700000000007
Sc 3 Ch
0
Alog P Mr
117.811
Chi 3 Ch
0
Dipole X
2.78081
Dipole Y
3.71524
Dipole Z
0.03375
Iac Mean
1.34454
In Ch Ikey
JIFOADIANOIMSK-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
非洲黄果木
Chi V 3 C
1.34892
Chi V 3 P
4.9033
Es Sum D O
25.26
Es Sum T N
0
E Adj Equ
446.411
E Adj Mag
600.168
Hba Count
3
Hbd Count
2
Iac Total
75.2944
Jurs Rasa
0.80458
Jurs Rncg
0.15791
Jurs Rncs
3.07949
Jurs Rpcg
0.31557
Jurs Rpcs
3.125
Jurs Rpsa
0.19541
Jurs Sasa
625.291
Jurs Tasa
503.099
Jurs Tpsa
122.192
Num Atoms
30
Num Bonds
32
Num Rings
3
Shadow Xy
119.152
Shadow Xz
49.5548
Shadow Yz
42.1272
Shadow Nu
3.45218
Tcm Name2
FEI ZHOU HUANG GUO MU
V Adj Equ
333.051
V Adj Mag
384
Mol2 Path
/TCM_database/2003_3d_all/5176.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
4.6408
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
22.034
Es Sum Ss O
5.448
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.8395
Kappa 2 Am
8.87719
Kappa 3 Am
4.51354
Num Hdonors
2
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
9.113
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.531
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.173
Es Sum Dss C
0.508
Es Sum S Ch3
7.614
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-441.248
Jurs Dpsa 3
63.1634
Jurs Fnsa 1
0.85283
Jurs Fnsa 2
-1.94233
Jurs Fnsa 3
-0.08923
Jurs Fpsa 1
0.14716
Jurs Fpsa 2
0.13574
Jurs Fpsa 3
0.01178
Jurs Pnsa 1
533.269
Jurs Pnsa 2
-1214.52
Jurs Pnsa 3
-55.7938
Jurs Ppsa 1
92.0215
Jurs Ppsa 3
7.36967
Jurs Wnsa 1
333.448
Jurs Wnsa 2
-759.428
Jurs Wnsa 3
-34.8873
Jurs Wpsa 1
57.5402
Jurs Wpsa 3
4.60819
Num Pi Bonds
0
Tcm Name En
African Mammey Apple
Admet Psa 2 D
85.162
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.43
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.051
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
5.865
Admet Ext Ppb
5.94728
Drug Likeness
0.316
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
2
Es Count Dss C
4
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
26
Num Ring Bonds
17
Organic Count
30
Rad Of Gyration
3.40561
Shadow Xyfrac
0.56366
Shadow Xzfrac
0.69179
Shadow Yzfrac
0.68797
Strain Energy
40.15
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
406.178
Molecular Sasa
637.911
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.7253
Shadow Ylength
13.4425
Shadow Zlength
4.55518
Admet Bbb Level
4
Isomeric Smiles
CC(C)CC(=O)C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O
Molecular Savol
560.809
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.519348
Admet Solubility
-6.08
Canonical Smiles
CC(C)CC(=O)C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O
Herb Alias Names
18483-64-2MAMMEA A/AACHEBI:699905,7-dihydroxy-6-(3-methylbutanoyl)-8-(3-methylbut-2-enyl)-4-phenylchromen-2-one5,7-Dihydroxy-8-(3-methyl-2-butenyl)-6-(3-methyl-1-oxobutyl)-4-phenyl-2H-1-benzopyran-2-one4-Phenyl-5,7-dihydroxy-6-(3-methylbutanoyl)-8-(3-methyl-2-butenyl)-2H-1-benzopyran-2-oneCHEMBL194485SCHEMBL6913744DTXSID20171665
Minimized Energy
13.51
Molecular Weight
406.180
Molecular Volume
346.42
Molecular Weight
406.5 g/mol
Num Macro Chains
0
Molecular Formula
C25H26O5
Molecular Formula
C25H26O5
Molecular Formula
C25H26O5
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
147.364
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-5.638
Admet Ext Hepatotoxic
1.44915
Admet Unknown Alog P98
0
Molecular Surface Area
426.38
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
83.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.231
Admet Ext Ppb Applicability#Md
12.9144
Fda Maximum Daily Dose (Fdamdd)
0.074
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.9347
Admet Ext Ppb Applicability#Mdpvalue
0.007485
Molecular Fractional Polar Surface Area
0.196
Admet Ext Hepatotoxic Applicability#Md
13.3684
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000355
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.316