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Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23133
- Core Entity Id
- 28902
- Source Entity Count
- 1
- Preferred Name
- Izalpinin
- Name En
- Pubchem Id
- 5318691
- Smiles Canonical
- COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC=CC=C3)O
- Molecular Formula
- C16H12O5
- Molecular Weight
- 284.2670
- Inchikey
- PVJNLMXWZXXHSZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O5/c1-20-10-7-11(17)13-12(8-10)21-16(15(19)14(13)18)9-5-3-2-4-6-9/h2-8,17,19H,1H3
- Isomeric Smiles
- COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC=CC=C3)O
- Cas Id
- 480-14-8
- Ob Score
- 10.4407
- Mol Logp
- 2.8798
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7560
- Polar Surface Area
- 75.9800
- Molecular Volume
- 207.8500
- Alogp
- 2.3400
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Izalpinin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Izalpinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Izalpinin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Izalpinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Izalpinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5-Dihydroxy-7-methoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-Dihydroxy-7-methoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-dihydroxy-7-methoxy-2-phenyl-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dihydroxy-7-methoxy-2-phenyl-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dihydroxy-7-methoxy-2-phenyl-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dihydroxy-7-methoxy-2-phenylchromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-dihydroxy-7-methoxy-2-phenylchromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
480-14-8
Role
alias
Source
TCMBank
Preferred
No
Name
480-14-8
Role
alias
Source
HERB_v2
Preferred
No
Name
480-14-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 3,5-dihydroxy-7-methoxy-2-phenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
7-O-Methylgalangin
Role
alias
Source
HERB_v2
Preferred
No
Name
7-O-methyl_ galangin
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL464966
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL464966
Role
alias
Source
HERB_v2
Preferred
No
Name
Isalpinin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isalpinin
Role
alias
Source
TCMBank
Preferred
No
Name
Isalpinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Izalpinine
Role
alias
Source
HERB_v2
Preferred
No
Name
Izalpinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL7551775
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7551775
Role
alias
Source
itcmdb_public
Preferred
No
Name
izalpinin
Role
alias
Source
TCMBank
Preferred
No
Name
蜂胶; 益智仁; 廉姜; 金鱼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FENG JIAO; JIN YU; YI ZHI REN; LIAN JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Propolis; Crucian Carp; Sharpleaf Galangal; Chinese GaIangaI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,5-Dihydroxy-7-methoxyflavone3,5-dihydroxy-7-methoxy-2-phenyl-4-chromenone3,5-dihydroxy-7-methoxy-2-phenyl-chromen-4-one3,5-dihydroxy-7-methoxy-2-phenyl-chromone3,5-dihydroxy-7-methoxy-2-phenylchromen-4-one480-14-84H-1-Benzopyran-4-one, 3,5-dihydroxy-7-methoxy-2-phenyl-7-O-Methylgalangin7-O-methyl_ galanginCHEMBL464966IsalpininIzalpinineSCHEMBL7551775蜂胶; 益智仁; 廉姜; 金鱼FENG JIAO; JIN YU; YI ZHI REN; LIAN JIANGPropolis; Crucian Carp; Sharpleaf Galangal; Chinese GaIangaI
Cross References
Trusted external identifiers retained for this final record.
Cas
480-14-8
Herb
HBIN031402
Npass
NPC152042
Tcmid
11803
Tcmsp
MOL008534
Sym Map
SMIT09807
Tcm Id
23060
Pub Chem
5318691
Tcmbank
TCMBANKIN018631TCMBANKIN051880
Etcm Ingredient
Izalpinin
Itcmdb Generated
ITX-INGREDIENT-900E9AE5405AITX-INGREDIENT-1612D49BF0F0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.88017
Jx
2.07386
Jy
2.17894
Bic
0.78321
Cic
0.51213
Phi
3.40385
Sic
0.8834
Log D
1.644
Sc 0
21
Sc 1
23
Sc 2
33
Type
Other ingredients
Alog P
2.34
Chi 0
14.9828
Chi 1
10.1134
Chi 2
9.07627
In Ch I
InChI=1S/C16H12O5/c1-20-10-7-11(17)13-12(8-10)21-16(15(19)14(13)18)9-5-3-2-4-6-9/h2-8,17,19H,1H3
Mol Wt
284.267
Pmi X
140.701
Cas Id
480-14-8
Energy
32.68
Sc 3 C
8
Sc 3 P
46
Smiles
COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC=CC=C3)O
Zagreb
112
Chi 3 C
1.40525
Chi 3 P
8.062
Chi V 0
11.1606
Chi V 1
6.23734
Chi V 2
4.4946
Kappa 1
15.879
Kappa 2
6.62993
Kappa 3
3.06238
Mol Log P
2.879800000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
76.809
Chi 3 Ch
0
Dipole X
1.66086
Dipole Y
0.77149
Dipole Z
-0.00013
Iac Mean
1.44957
In Ch Ikey
PVJNLMXWZXXHSZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
10.44070910.4407092110.441
Suppress
0
Tcm Name
蜂胶; 益智仁; 廉姜; 金鱼
Admet Bbb
-0.646
Chi V 3 C
0.49531
Chi V 3 P
3.19578
Es Sum D O
12.232
Es Sum T N
0
E Adj Equ
287.194
E Adj Mag
398.93
Hba Count
3
Hbd Count
2
Iac Total
47.8358
Jurs Rasa
0.67628
Jurs Rncg
0.18489
Jurs Rncs
7.36976
Jurs Rpcg
0.24777
Jurs Rpcs
1.85513
Jurs Rpsa
0.32371
Jurs Sasa
451.424
Jurs Tasa
305.289
Jurs Tpsa
146.134
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
79.8635
Shadow Xz
36.2692
Shadow Yz
26.7656
Shadow Nu
3.79975
Tcm Name2
FENG JIAO; JIN YU; YI ZHI REN; LIAN JIANG
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/4575.mol2
Reference
6, 463, 4655
Chi V 3 Ch
0
Dipole Mag
1.8313
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
19.95
Es Sum Ss O
10.626
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6629
Kappa 2 Am
5.23174
Kappa 3 Am
2.28144
Num Hdonors
2
Num Chains
5
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
11.55
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.693
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.162
Es Sum S Ch3
1.441
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-179.465
Jurs Dpsa 3
64.3205
Jurs Fnsa 1
0.69877
Jurs Fnsa 2
-1.36033
Jurs Fnsa 3
-0.12302
Jurs Fpsa 1
0.30122
Jurs Fpsa 2
0.27135
Jurs Fpsa 3
0.01947
Jurs Pnsa 1
315.444
Jurs Pnsa 2
-614.081
Jurs Pnsa 3
-55.5303
Jurs Ppsa 1
135.979
Jurs Ppsa 3
8.79019
Jurs Wnsa 1
142.399
Jurs Wnsa 2
-277.211
Jurs Wnsa 3
-25.0677
Jurs Wpsa 1
61.3842
Jurs Wpsa 3
3.9681
Num Pi Bonds
0
Tcm Name En
Propolis; Crucian Carp; Sharpleaf Galangal; Chinese GaIangaI
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
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
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
2.34
Admet Ext Ppb
1.02543
Drug Likeness
0.756
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
Es Count S Ch3
1
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
12
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
3.06199
Shadow Xyfrac
0.6339
Shadow Xzfrac
0.82564
Shadow Yzfrac
0.80725
Strain Energy
32.73
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
284.068
Molecular Sasa
457.71
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9197
Shadow Ylength
9.75146
Shadow Zlength
3.40013
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC=CC=C3)O
Molecular Savol
407.569
Molecule Weight
284.28
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.27252
Admet Solubility
-3.152
Canonical Smiles
COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC=CC=C3)O
Herb Alias Names
480-14-8IzalpinineIsalpinin3,5-Dihydroxy-7-methoxyflavone7-O-Methylgalangin3,5-dihydroxy-7-methoxy-2-phenylchromen-4-one7-O-methyl_ galanginCHEMBL464966SCHEMBL7551775
Minimized Energy
-0.05
Molecular Weight
284.070
Molecular Volume
207.85
Molecular Weight
284.26
Num Macro Chains
0
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.007
Admet Ext Hepatotoxic
0.769152
Admet Unknown Alog P98
0
Molecular Surface Area
270.53
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
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
0.276
Admet Ext Ppb Applicability#Md
11.1553
Fda Maximum Daily Dose (Fdamdd)
0.215
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.5167
Admet Ext Ppb Applicability#Mdpvalue
0.4068
Molecular Fractional Polar Surface Area
0.28
Admet Ext Hepatotoxic Applicability#Md
13.288
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000088
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.756