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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10506
- Core Entity Id
- 14840
- Source Entity Count
- 1
- Preferred Name
- Alpinone
- Name En
- Pubchem Id
- 5317747
- Smiles Canonical
- COC1=CC(=C2C(=C1)OC(C(C2=O)O)C3=CC=CC=C3)O
- Molecular Formula
- C16H14O5
- Molecular Weight
- 286.2830
- Inchikey
- QPOCKDYYXFOBCM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H14O5/c1-20-10-7-11(17)13-12(8-10)21-16(15(19)14(13)18)9-5-3-2-4-6-9/h2-8,15-17,19H,1H3
- Isomeric Smiles
- COC1=CC(=C2C(=C1)OC(C(C2=O)O)C3=CC=CC=C3)O
- Cas Id
- Ob Score
- Mol Logp
- 2.0781
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8840
- Polar Surface Area
- 75.9900
- Molecular Volume
- 221.5700
- Alogp
- 2.1890
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2R,3R)-3,5-dihydroxy-7-methoxyflavanone;alpinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alpinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alpinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
土砂仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TU SHA REN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Galangal
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2,3-Dihydro-3,5-dihydroxy-7-methoxy-2-phenyl-4H-1-benzopyran-4-one (2R-trans)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Dihydro-3,5-dihydroxy-7-methoxy-2-phenyl-4H-1-benzopyran-4-one (2R-trans)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-dihydroxy-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-dihydroxy-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
480-13-7
Role
alias
Source
HERB_v2
Preferred
No
Name
480-13-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-3,5-dihydroxy-7-methoxy-2-phenyl-, (2R-trans)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-3,5-dihydroxy-7-methoxy-2-phenyl-, (2R-trans)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-O-Methylpinobanksin
Role
alias
Source
HERB_v2
Preferred
No
Name
7-O-Methylpinobanksin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-O-Methylpinobanksin, Alpinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-O-Methylpinobanksin, Alpinone
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90963978
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90963978
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavanone, 3,5-dihydroxy-7-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Flavanone, 3,5-dihydroxy-7-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17485808
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17485808
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,3R)-3,5-dihydroxy-7-methoxyflavanone;alpinone土砂仁TU SHA RENJapanese Galangal2,3-Dihydro-3,5-dihydroxy-7-methoxy-2-phenyl-4H-1-benzopyran-4-one (2R-trans)-3,5-dihydroxy-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one480-13-74H-1-Benzopyran-4-one, 2,3-dihydro-3,5-dihydroxy-7-methoxy-2-phenyl-, (2R-trans)-7-O-Methylpinobanksin7-O-Methylpinobanksin, AlpinoneDTXSID90963978Flavanone, 3,5-dihydroxy-7-methoxy-SCHEMBL17485808
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015756
Npass
NPC228142
Tcmid
989
Pub Chem
5317747
Tcmbank
TCMBANKIN055045TCMBANKIN061730
Itcmdb Generated
ITX-INGREDIENT-314192F5EB4A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.97541
Jx
2.00504
Jy
2.10667
Bic
0.81017
Cic
0.41689
Phi
3.56642
Sic
0.90508
Log D
2.188
Sc 0
21
Sc 1
23
Sc 2
33
Alog P
2.189
Chi 0
14.9828
Chi 1
10.1134
Chi 2
9.07627
In Ch I
InChI=1S/C16H14O5/c1-20-10-7-11(17)13-12(8-10)21-16(15(19)14(13)18)9-5-3-2-4-6-9/h2-8,15-17,19H,1H3
Mol Wt
286.283
Pmi X
124.482
Energy
38.27
Sc 3 C
8
Sc 3 P
46
Smiles
COC1=CC(=C2C(=C1)OC(C(C2=O)O)C3=CC=CC=C3)Oc1([H])c(O[H])c(C(=O)[C@@]([H])(O[H])[C@]([H])(c2c([H])c([H])c([H])c([H])c2[H])O3)c3c([H])c1OC([H])([H])[H]
Zagreb
112
Chi 3 C
1.40525
Chi 3 P
8.062
Chi V 0
11.3153
Chi V 1
6.46419
Chi V 2
4.77788
Kappa 1
15.879
Kappa 2
6.62993
Kappa 3
3.06238
Mol Log P
2.0781
Sc 3 Ch
0
Alog P Mr
74.842
Chi 3 Ch
0
Dipole X
2.71322
Dipole Y
0.94762
Dipole Z
-0.2099
Iac Mean
1.44606
In Ch Ikey
QPOCKDYYXFOBCM-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
土砂仁
Admet Bbb
-0.693
Chi V 3 C
0.55174
Chi V 3 P
3.4744
Es Sum D O
12.289
Es Sum T N
0
E Adj Equ
287.194
E Adj Mag
398.93
Hba Count
3
Hbd Count
2
Iac Total
50.6123
Jurs Rasa
0.70024
Jurs Rncg
0.18795
Jurs Rncs
6.20276
Jurs Rpcg
0.23372
Jurs Rpcs
1.41127
Jurs Rpsa
0.29975
Jurs Sasa
452.529
Jurs Tasa
316.882
Jurs Tpsa
135.647
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
79.5436
Shadow Xz
43.3788
Shadow Yz
25.293
Shadow Nu
3.49873
Tcm Name2
TU SHA REN
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/340.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.8816
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
20.093
Es Sum Ss O
10.763
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.9114
Kappa 2 Am
5.38372
Kappa 3 Am
2.36411
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
11.814
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.986
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.565
Es Sum S Ch3
1.453
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-223.08
Jurs Dpsa 3
64.9037
Jurs Fnsa 1
0.74648
Jurs Fnsa 2
-1.51621
Jurs Fnsa 3
-0.12391
Jurs Fpsa 1
0.25351
Jurs Fpsa 2
0.21596
Jurs Fpsa 3
0.01951
Jurs Pnsa 1
337.804
Jurs Pnsa 2
-686.127
Jurs Pnsa 3
-56.0716
Jurs Ppsa 1
114.725
Jurs Ppsa 3
8.83211
Jurs Wnsa 1
152.866
Jurs Wnsa 2
-310.493
Jurs Wnsa 3
-25.374
Jurs Wpsa 1
51.9164
Jurs Wpsa 3
3.99679
Num Pi Bonds
0
Tcm Name En
Japanese Galangal
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
-2.17
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
2.189
Admet Ext Ppb
-0.139538
Drug Likeness
0.884
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
1
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
14
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
3.0133
Shadow Xyfrac
0.65697
Shadow Xzfrac
0.7447
Shadow Yzfrac
0.73089
Strain Energy
34.98
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
286.084
Molecular Sasa
459.857
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2758
Shadow Ylength
8.48114
Shadow Zlength
4.08028
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=C2C(=C1)OC(C(C2=O)O)C3=CC=CC=C3)O
Molecular Savol
407.886
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
0.215941
Admet Solubility
-3.013
Canonical Smiles
COC1=CC(=C2C(=C1)OC(C(C2=O)O)C3=CC=CC=C3)O
Herb Alias Names
7-O-Methylpinobanksin480-13-7Flavanone, 3,5-dihydroxy-7-methoxy-4H-1-Benzopyran-4-one, 2,3-dihydro-3,5-dihydroxy-7-methoxy-2-phenyl-, (2R-trans)-3,5-dihydroxy-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one2,3-Dihydro-3,5-dihydroxy-7-methoxy-2-phenyl-4H-1-benzopyran-4-one (2R-trans)-7-O-Methylpinobanksin, AlpinoneSCHEMBL17485808DTXSID90963978
Minimized Energy
3.29
Molecular Volume
221.57
Molecular Weight
286.279286.28 g/mol
Num Macro Chains
0
Molecular Formula
C16H14O5
Molecular Formula
C16H14O5
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
-2.914
Admet Ext Hepatotoxic
-4.39752
Admet Unknown Alog P98
0
Molecular Surface Area
274.3
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
75.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.275
Admet Ext Ppb Applicability#Md
11.8245
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.8336
Admet Ext Ppb Applicability#Mdpvalue
0.137383
Molecular Fractional Polar Surface Area
0.277
Admet Ext Hepatotoxic Applicability#Md
14.1468
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000003
Admet Ext Hepatotoxic Applicability#Mdpvalue
0