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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26330
- Core Entity Id
- 32458
- Source Entity Count
- 1
- Preferred Name
- Methyl ophiopogonanone b
- Name En
- Pubchem Id
- 46886723
- Smiles Canonical
- CC1=C(C(=C2C(=C1O)C(=O)C(CO2)CC3=CC=C(C=C3)OC)C)O
- Molecular Formula
- C19H20O5
- Molecular Weight
- 328.3640
- Inchikey
- UFMAZRUMVFVHLY-CYBMUJFWSA-N
- Inchi
- InChI=1S/C19H20O5/c1-10-16(20)11(2)19-15(17(10)21)18(22)13(9-24-19)8-12-4-6-14(23-3)7-5-12/h4-7,13,20-21H,8-9H2,1-3H3/t13-/m1/s1
- Isomeric Smiles
- CC1=C(C(=C2C(=C1O)C(=O)[C@@H](CO2)CC3=CC=C(C=C3)OC)C)O
- Cas Id
- 74805-91-7
- Ob Score
- Mol Logp
- 3.1572
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.9050
- Polar Surface Area
- 75.9800
- Molecular Volume
- 273.3700
- Alogp
- 3.9100
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl Ophiopogonanone B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl ophiopogonanone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl ophiopogonanone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methyl ophiopogonanone b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
methylophiopogonanone B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3R)-2,3-Dihydro-5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-2,3-Dihydro-5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
74805-91-7
Role
alias
Source
HERB_v2
Preferred
No
Name
74805-91-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032948998
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948998
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1098293
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1098293
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101313976
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101313976
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2438
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2438
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD20487835
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD20487835
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylophiopogonanone B
Role
alias
Source
HERB_v2
Preferred
No
Name
MethylophiopogonanoneB
Role
alias
Source
itcmdb_public
Preferred
No
Name
methylophiopogonanone b
Role
alias
Source
TCMBank
Preferred
No
Name
4'-Methoxy-5,7-Dihydroxy-6,8-Dimethyl-Homoisflavanone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4'-methoxy-5,7-dihydroxy-6,8-dimethyl-homoisflavanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
麦冬
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAI DONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Liriope
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
methylophiopogonanone B(3R)-2,3-Dihydro-5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-4H-1-benzopyran-4-one(3R)-5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,3-dihydrochromen-4-one74805-91-7AKOS032948998CHEMBL1098293DTXSID101313976HY-N2438MFCD20487835MethylophiopogonanoneB4'-Methoxy-5,7-Dihydroxy-6,8-Dimethyl-Homoisflavanone麦冬MAI DONGLiriope
Cross References
Trusted external identifiers retained for this final record.
Cas
74805-91-7
Herb
HBIN035347HBIN010606
Tcmid
14628
Tcmsp
MOL010412
Sym Map
SMIT25395SMIT11464
Tcm Id
2676
Pub Chem
46886723102029337
Tcmbank
TCMBANKIN019606TCMBANKIN010491TCMBANKIN056629
Etcm Ingredient
methylophiopogonanone B4'-methoxy-5,7-dihydroxy-6,8-dimethyl-homoisflavanone
Itcmdb Generated
ITX-INGREDIENT-90F192F94E1AITX-INGREDIENT-F7B1F53E2B2AITX-INGREDIENT-C23B10116862ITX-INGREDIENT-79A44AA46E10
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.50162
Jx
1.85798
Jy
1.9354
Bic
0.69416
Cic
1.08333
Phi
4.51494
Sic
0.76372
Log D
3.906
Sc 0
24
Sc 1
26
Sc 2
38
Type
Other ingredients
Alog P
3.91
Chi 0
17.4304
Chi 1
11.4348
Chi 2
10.4049
In Ch I
InChI=1S/C19H20O5/c1-10-16(20)11(2)19-15(17(10)21)18(22)13(9-24-19)8-12-4-6-14(23-3)7-5-12/h4-7,13,20-21H,8-9H2,1-3H3/t13-/m1/s1
Mol Wt
328.364
Pmi X
115.983
Cas Id
74805-91-7
Energy
38.47
Sc 3 C
10
Sc 3 P
53
Smiles
CC1=C(C(=C2C(=C1O)C(=O)C(CO2)CC3=CC=C(C=C3)OC)C)O
Zagreb
128
Chi 3 C
1.78435
Chi 3 P
9.66613
Chi V 0
13.9201
Chi V 1
7.7866
Chi V 2
6.07571
Kappa 1
18.7811
Kappa 2
7.70914
Kappa 3
3.61836
Mol Log P
3.157240000000002
Sc 3 Ch
0
Version
v2
Alog P Mr
90.268
Chi 3 Ch
0
Dipole X
0.37238
Dipole Y
-1.4452
Dipole Z
0.03882
Iac Mean
1.39673
In Ch Ikey
UFMAZRUMVFVHLY-CYBMUJFWSA-N
Is Chiral
0
Suppress
0
Tcm Name
麦冬
Admet Bbb
-0.161
Chi V 3 C
0.86449
Chi V 3 P
4.55727
Es Sum D O
12.834
Es Sum T N
0
E Adj Equ
342.861
E Adj Mag
474.842
Hba Count
3
Hbd Count
2
Iac Total
61.4562
Jurs Rasa
0.73185
Jurs Rncg
0.1788
Jurs Rncs
6.93544
Jurs Rpcg
0.22503
Jurs Rpcs
1.30446
Jurs Rpsa
0.26814
Jurs Sasa
519.452
Jurs Tasa
380.162
Jurs Tpsa
139.29
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
93.3659
Shadow Xz
52.613
Shadow Yz
27.9516
Shadow Nu
3.72612
Tcm Name2
MAI DONG
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/5793.mol2
Reference
1397
Chi V 3 Ch
0
Dipole Mag
1.4929
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
20.31
Es Sum Ss O
10.837
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.7954
Kappa 2 Am
6.45166
Kappa 3 Am
2.9054
Num Hdonors
2
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.519
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.761
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.157
Es Sum S Ch3
4.864
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-227.689
Jurs Dpsa 3
64.8792
Jurs Fnsa 1
0.71916
Jurs Fnsa 2
-1.44859
Jurs Fnsa 3
-0.1085
Jurs Fpsa 1
0.28083
Jurs Fpsa 2
0.21639
Jurs Fpsa 3
0.0164
Jurs Pnsa 1
373.57
Jurs Pnsa 2
-752.469
Jurs Pnsa 3
-56.356
Jurs Ppsa 1
145.882
Jurs Ppsa 3
8.52328
Jurs Wnsa 1
194.052
Jurs Wnsa 2
-390.872
Jurs Wnsa 3
-29.2742
Jurs Wpsa 1
75.7786
Jurs Wpsa 3
4.42743
Num Pi Bonds
0
Tcm Name En
Liriope
Admet Psa 2 D
76.791
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.737
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.375
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
3.91
Admet Ext Ppb
-0.143955
Drug Likeness
0.905
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
3
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
20
Num Ring Bonds
17
Organic Count
24
Rad Of Gyration
3.18028
Shadow Xyfrac
0.64471
Shadow Xzfrac
0.73946
Shadow Yzfrac
0.71919
Strain Energy
35.4
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
328.131
Molecular Sasa
528.037
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.2823
Shadow Ylength
8.89415
Shadow Zlength
4.36976
Admet Bbb Level
2
Isomeric Smiles
CC1=C(C(=C2C(=C1O)C(=O)[C@@H](CO2)CC3=CC=C(C=C3)OC)C)O
Molecular Savol
464.087
Molecule Weight
328.39
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.0649
Admet Solubility
-4.53
Canonical Smiles
CC1=C(C(=C2C(=C1O)C(=O)C(CO2)CC3=CC=C(C=C3)OC)C)O
Herb Alias Names
Methylophiopogonanone B74805-91-7(3R)-5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,3-dihydrochromen-4-oneMethylophiopogonanoneBCHEMBL1098293DTXSID101313976HY-N2438MFCD20487835AKOS032948998(3R)-2,3-Dihydro-5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-4H-1-benzopyran-4-one
Minimized Energy
3.07
Molecular Weight
328.130
Molecular Volume
273.37
Molecular Weight
328.36
Num Macro Chains
0
Molecular Formula
C19H20O5
Molecular Formula
C19H20O5
Molecular Formula
C19H20O5
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-3.758
Admet Ext Hepatotoxic
0.051048
Admet Unknown Alog P98
0
Molecular Surface Area
335.73
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
75.98
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.239
Admet Ext Ppb Applicability#Md
12.9817
Fda Maximum Daily Dose (Fdamdd)
0.312
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.7996
Admet Ext Ppb Applicability#Mdpvalue
0.00597
Molecular Fractional Polar Surface Area
0.226
Admet Ext Hepatotoxic Applicability#Md
12.4108
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000044
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000028
Quantitative Estimate Of Drug Likeness（Qed）
0.905