Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Reference: 11Target: 12Links: 34
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19619
- Core Entity Id
- 24990
- Source Entity Count
- 1
- Preferred Name
- Galangin
- Name En
- Pubchem Id
- 5281616
- Smiles Canonical
- O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12
- Molecular Formula
- C15H10O5
- Molecular Weight
- 270.2400
- Inchikey
- VCCRNZQBSJXYJD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H
- Isomeric Smiles
- C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
- Cas Id
- 548-83-4
- Ob Score
- 45.5530
- Mol Logp
- 2.5768
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6320
- Polar Surface Area
- 86.9900
- Molecular Volume
- 192.0700
- Alogp
- 2.1140
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Galangin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Galangin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Galangin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Galangin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
galangin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
高良姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Alpinia officinarum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
282200_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-Trihydroxy-2-phenyl-4-benzopyrone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7-Trihydroxy-2-phenyl-4-benzopyrone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-Trihydroxy-2-phenyl-4-benzopyrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7-Trihydroxy-2-phenyl-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7-Trihydroxy-2-phenyl-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7-Trihydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7-Trihydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-Trihydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7-triOH-Flavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7-triOH-Flavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7-trihydroxy-2-phenyl-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-trihydroxy-2-phenyl-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-trihydroxy-2-phenyl-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-trihydroxy-2-phenylchromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7-trihydroxy-2-phenylchromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-phenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-phenyl- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
4H-Benzopyran-4-one, 3,5,7-trihydroxy-2-phenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
5-18-04-00567 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
548-83-4
Role
alias
Source
TCMBank
Preferred
No
Name
548-83-4
Role
alias
Source
HERB_v2
Preferred
No
Name
548-83-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_000977
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-003058
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0272179
Role
alias
Source
TCMBank
Preferred
No
Name
C10044
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 208-960-4
Role
alias
Source
TCMBank
Preferred
No
Name
FLAVONE, 3,5,7-TRIHYDROXY-
Role
alias
Source
TCMBank
Preferred
No
Name
Galangin
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000533
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017220-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142457-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 407229
Role
alias
Source
TCMBank
Preferred
No
Name
Norizalpinin
Role
alias
Source
HERB_v2
Preferred
No
Name
Norizalpinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Norizalpinin
Role
alias
Source
TCMBank
Preferred
No
Name
ST056288
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00099
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00120273
Role
alias
Source
TCMBank
Preferred
No
Name
teptochrysin
Role
alias
Source
HERB_v2
Preferred
No
Name
teptochrysin
Role
alias
Source
itcmdb_public
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
大良姜; 垂桤木; 大车前; 高良姜; 并头草; 虎耳草科; 蜂胶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA LIANG JIANG; CHUI QI MU; DA CHE QIAN; GAO LIANG JIANG; BING TOU CAO; HU ER CAO KE; FENG JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Galanga Galangal; Drooping Alder*; Rippleseed Plantain; Lesser Galangal; Galericulate Skullcap; Propolis; Escallonia sp. (Saxifragaceae)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
高良姜Alpinia officinarum282200_ALDRICH3,5,7-Trihydroxy-2-phenyl-4-benzopyrone3,5,7-Trihydroxy-2-phenyl-4H-chromen-4-one3,5,7-Trihydroxyflavone3,5,7-triOH-Flavone3,5,7-trihydroxy-2-phenyl-4-chromenone3,5,7-trihydroxy-2-phenyl-chromen-4-one3,5,7-trihydroxy-2-phenyl-chromone3,5,7-trihydroxy-2-phenylchromen-4-one4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-phenyl-4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-phenyl- (9CI)4H-Benzopyran-4-one, 3,5,7-trihydroxy-2-phenyl-5-18-04-00567 (Beilstein Handbook Reference)548-83-4ACon1_000977AIDS-003058BRN 0272179C10044EINECS 208-960-4FLAVONE, 3,5,7-TRIHYDROXY-MEGxp0_000533NCGC00017220-01NCGC00142457-01NSC 407229NorizalpininST056288TNP00099ZINC00120273teptochrysin17.温里药(11-13)interior-warming medicinal大良姜; 垂桤木; 大车前; 高良姜; 并头草; 虎耳草科; 蜂胶DA LIANG JIANG; CHUI QI MU; DA CHE QIAN; GAO LIANG JIANG; BING TOU CAO; HU ER CAO KE; FENG JIAOGalanga Galangal; Drooping Alder*; Rippleseed Plantain; Lesser Galangal; Galericulate Skullcap; Propolis; Escallonia sp. (Saxifragaceae)
Cross References
Trusted external identifiers retained for this final record.
Cas
548-83-4
Hit
C0089
Herb
HBIN027003
Npass
NPC187432
Tcmid
8080
Tcmsp
MOL002563
Sym Map
SMIT04781
Tcm Id
1292112922129231292412925129261292712928129431294414561147701524315985161361818218183181841818518186181871818818189181971819822663226644222
Pub Chem
5281616
Tcmbank
TCMBANKIN046317TCMBANKIN051744
Etcm Ingredient
Galangin
Itcmdb Generated
ITX-INGREDIENT-A193F89BED7DITX-INGREDIENT-92E36D36316D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.64643
Jx
2.10125
Jy
2.19949
Bic
0.74312
Cic
0.67548
Phi
2.9621
Sic
0.8437
Log D
0.781
Sc 0
20
Sc 1
22
Sc 2
32
Type
Other ingredients
Alog P
2.114
Chi 0
14.2757
Chi 1
9.57538
Chi 2
8.90717
In Ch I
InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H
Mol Wt
270.24
Pmi X
112.827
Cas Id
548-83-4
Energy
32.8
Sc 3 C
8
Sc 3 P
44
Smiles
c1(O[H])c([H])c(OC(c2c([H])c([H])c([H])c([H])c2[H])=C(O[H])C3=O)c3c(O[H])c1[H]
Zagreb
108
37 Flag
37
Chi 3 C
1.4898
Chi 3 P
7.62272
Chi V 0
10.1996
Chi V 1
5.84857
Chi V 2
4.31297
C Count
15
Kappa 1
14.9174
Kappa 2
6.01171
Kappa 3
2.84504
Mol Log P
2.576800000000002
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
72.04
Chi 3 Ch
0
Dipole X
-0.04241
Dipole Y
0.99339
Dipole Z
1e-05
Iac Mean
1.45914
In Ch Ikey
VCCRNZQBSJXYJD-UHFFFAOYSA-N
Is Chiral
0
Ob Score
45.55345.55331645.55331638
Suppress
0
Tcm Name
高良姜
Admet Bbb
-0.904
Chi V 3 C
0.5018
Chi V 3 P
2.97133
Es Sum D O
12.102
Es Sum T N
0
E Adj Equ
272.747
E Adj Mag
384
Hba Count
2
Hbd Count
3
Iac Total
43.7744
Jurs Rasa
0.59003
Jurs Rncg
0.18416
Jurs Rncs
9.70845
Jurs Rpcg
0.26098
Jurs Rpcs
1.9541
Jurs Rpsa
0.40996
Jurs Sasa
428.585
Jurs Tasa
252.878
Jurs Tpsa
175.707
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
74.9866
Shadow Xz
35.8853
Shadow Yz
22.9558
Shadow Nu
3.74819
Tcm Name2
DA LIANG JIANG; CHUI QI MU; DA CHE QIAN; GAO LIANG JIANG; BING TOU CAO; HU ER CAO KE; FENG JIAO
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/17.温里药(11-13)/高良姜/structure/galangin.mol2
Reference
6, 463, 658, 4649, 5501, 5508
Chi V 3 Ch
0
Dipole Mag
0.99429
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
29.098
Es Sum Ss O
5.451
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7101
Kappa 2 Am
4.66102
Kappa 3 Am
2.08067
Num Hdonors
3
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
10.83
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.317
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.333
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-318.932
Jurs Dpsa 3
72.6451
Jurs Fnsa 1
0.87207
Jurs Fnsa 2
-1.70814
Jurs Fnsa 3
-0.15507
Jurs Fpsa 1
0.12792
Jurs Fpsa 2
0.1094
Jurs Fpsa 3
0.01443
Jurs Pnsa 1
373.758
Jurs Pnsa 2
-732.083
Jurs Pnsa 3
-66.4585
Jurs Ppsa 1
54.8264
Jurs Ppsa 3
6.18657
Jurs Wnsa 1
160.187
Jurs Wnsa 2
-313.759
Jurs Wnsa 3
-28.4831
Jurs Wpsa 1
23.4978
Jurs Wpsa 3
2.65147
Num Pi Bonds
0
Tcm Name En
Alpinia officinarum
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
88.677
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
3
Es Count Ss O
1
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
3
Admet Alog P98
2.114
Admet Ext Ppb
-1.83108
Drug Likeness
0.632
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
0
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
10
Num Ring Bonds
17
Organic Count
20
Rad Of Gyration
3.0692
Shadow Xyfrac
0.68459
Shadow Xzfrac
0.82812
Shadow Yzfrac
0.78552
Strain Energy
32.7
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
270.053
Molecular Sasa
431.159
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.7445
Shadow Ylength
8.59468
Shadow Zlength
3.40016
Level1 Name En
interior-warming medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
Molecular Savol
385.883
Molecule Weight
270.25
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.13289
Admet Solubility
-2.706
Canonical Smiles
C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
Herb Alias Names
548-83-4Norizalpinin3,5,7-Trihydroxyflavone3,5,7-Trihydroxy-2-phenyl-4H-chromen-4-one3,5,7-triOH-Flavone4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-phenyl-3,5,7-Trihydroxy-2-phenyl-4-benzopyrone3,5,7-trihydroxy-2-phenylchromen-4-oneteptochrysin
Minimized Energy
0.1
Molecular Weight
270.050
Molecular Volume
192.07
Molecular Weight
270.237
Num Macro Chains
0
Molecular Formula
C15H10O5
Molecular Formula
C15H10O5
Molecular Formula
C15H10O5
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.486
Admet Ext Hepatotoxic
0.048181
Admet Unknown Alog P98
0
Molecular Surface Area
246.46
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
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
86.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.361
Admet Ext Ppb Applicability#Md
11.082
Fda Maximum Daily Dose (Fdamdd)
0.083
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.143
Admet Ext Ppb Applicability#Mdpvalue
0.44419
Molecular Fractional Polar Surface Area
0.352
Admet Ext Hepatotoxic Applicability#Md
9.95437
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.016911
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.099229
Quantitative Estimate Of Drug Likeness（Qed）
0.632