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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30556
- Core Entity Id
- 37150
- Source Entity Count
- 1
- Preferred Name
- Prangenidin
- Name En
- Pubchem Id
- 69502
- Smiles Canonical
- CC(=CCC1=C2C=CC(=O)OC2=C(C3=C1C=CO3)O)C
- Molecular Formula
- C16H14O4
- Molecular Weight
- 270.2840
- Inchikey
- KDXVVZMYSLWJMA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H14O4/c1-9(2)3-4-10-11-5-6-13(17)20-16(11)14(18)15-12(10)7-8-19-15/h3,5-8,18H,4H2,1-2H3
- Isomeric Smiles
- CC(=CCC1=C2C=CC(=O)OC2=C(C3=C1C=CO3)O)C
- Cas Id
- 642-05-7
- Ob Score
- 36.3140
- Mol Logp
- 3.7535
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5690
- Polar Surface Area
- 59.6700
- Molecular Volume
- 206.4800
- Alogp
- 3.8180
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Prangenidin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Prangenidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Prangenidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3043NX3603
Role
alias
Source
itcmdb_public
Preferred
No
Name
3043NX3603
Role
alias
Source
HERB_v2
Preferred
No
Name
642-05-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
642-05-7
Role
alias
Source
HERB_v2
Preferred
No
Name
7H-Furo[3,2-g][1]benzopyran-7-one, 9-hydroxy-4-(3-methyl-2-butenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7H-Furo[3,2-g][1]benzopyran-7-one, 9-hydroxy-4-(3-methyl-2-butenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
9-hydroxy-4-(3-methylbut-2-en-1-yl)-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-hydroxy-4-(3-methylbut-2-en-1-yl)-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9-hydroxy-4-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9-hydroxy-4-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alloimperatorin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alloimperatorin
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 301051
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 301051
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-3043NX3603
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-3043NX3603
Role
alias
Source
itcmdb_public
Preferred
No
Name
木橘; 枸橘; 防风; 栓翅芹; 蛇床子; 玉蜀黍; 大阿米;白芷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU JU II; GOU JU; NI BO ER DU HUO; SHUAN CHI QIN; SHE CHUANG ZI; YU SHU SHU; DA A MI; BAI ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sepiaria; Trifol iate-orange ; Saposhnikovia divaricata; Nepal Cowparsnip ; Common Prangos; Common Cnidium; Maize ; Big Ammi; Dahurian AngeIica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
alloimperatorin
Role
alias
Source
TCMBank
Preferred
No
Name
5-Benzofuranacrylic acid, 6,7-dihydroxy-4-(3-methyl-2-butenyl)-, .delta.-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
7H-Furo(3,2-g)(1)benzopyran-7-one, 9-hydroxy-4-(3-methyl-2-butenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
7H-Furo[3, 9-hydroxy-4-(3-methyl-2-butenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
7H-Furo[3,2-g][1]benzopyran-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
9-Hydroxy-4-(3-methyl-2-butenyl)-7H-furo(3,2-g)(1)benzopyran-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
9-Hydroxy-4-(3-methyl-2-butenyl)-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
9-hydroxy-4-(3-methyl-2-butenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
9085AF
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L2C0Q
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6A0B
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000276831
Role
alias
Source
TCMBank
Preferred
No
Name
BG00977034
Role
alias
Source
TCMBank
Preferred
No
Name
C09053
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:2599
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID20214400
Role
alias
Source
TCMBank
Preferred
No
Name
KDXVVZMYSLWJMA-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-9129731017
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-880-983
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL6272567
Role
alias
Source
TCMBank
Preferred
No
Name
ST4140654
Role
alias
Source
TCMBank
Preferred
No
Name
STK691969
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC898013
Role
alias
Source
TCMBank
Preferred
No
Name
alloimperalorin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3043NX3603642-05-77H-Furo[3,2-g][1]benzopyran-7-one, 9-hydroxy-4-(3-methyl-2-butenyl)-9-hydroxy-4-(3-methylbut-2-en-1-yl)-7H-furo[3,2-g]chromen-7-one9-hydroxy-4-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-oneAlloimperatorinNSC 301051UNII-3043NX3603木橘; 枸橘; 防风; 栓翅芹; 蛇床子; 玉蜀黍; 大阿米;白芷MU JU II; GOU JU; NI BO ER DU HUO; SHUAN CHI QIN; SHE CHUANG ZI; YU SHU SHU; DA A MI; BAI ZHISepiaria; Trifol iate-orange ; Saposhnikovia divaricata; Nepal Cowparsnip ; Common Prangos; Common Cnidium; Maize ; Big Ammi; Dahurian AngeIica5-Benzofuranacrylic acid, 6,7-dihydroxy-4-(3-methyl-2-butenyl)-, .delta.-lactone7H-Furo(3,2-g)(1)benzopyran-7-one, 9-hydroxy-4-(3-methyl-2-butenyl)-7H-Furo[3, 9-hydroxy-4-(3-methyl-2-butenyl)-7H-Furo[3,2-g][1]benzopyran-7-one9-Hydroxy-4-(3-methyl-2-butenyl)-7H-furo(3,2-g)(1)benzopyran-7-one9-Hydroxy-4-(3-methyl-2-butenyl)-7H-furo[3,2-g]chromen-7-one9-hydroxy-4-(3-methyl-2-butenyl)-9085AFAC1L2C0QAC1Q6A0BAKOS000276831BG00977034C09053CHEBI:2599DTXSID20214400KDXVVZMYSLWJMA-UHFFFAOYSA-NMCULE-9129731017MolPort-000-880-983SCHEMBL6272567ST4140654STK691969ZINC898013alloimperalorin
Cross References
Trusted external identifiers retained for this final record.
Cas
642-05-7
Herb
HBIN040654HBIN015223HBIN015224
Npass
NPC275856
Tcmid
33527933
Tcmsp
MOL003588
Sym Map
SMIT05637SMIT14240
Tcm Id
7005
Pub Chem
69502
Tcmbank
TCMBANKIN055034TCMBANKIN058810
Itcmdb Generated
ITX-INGREDIENT-B769D606D651
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.78418
Jx
2.22994
Jy
2.32379
Bic
0.77119
Cic
0.53774
Phi
3.04357
Sic
0.87557
Log D
3.817
Sc 0
20
Sc 1
22
Sc 2
32
Type
Other ingredients
Alog P
3.818
Chi 0
14.2757
Chi 1
9.57538
Chi 2
8.99871
In Ch I
InChI=1S/C16H14O4/c1-9(2)3-4-10-11-5-6-13(17)20-16(11)14(18)15-12(10)7-8-19-15/h3,5-8,18H,4H2,1-2H3
Mol Wt
270.284
Pmi X
214.811
Cas Id
642-05-7
Energy
46.21
Sc 3 C
8
Sc 3 P
44
Smiles
c12c(oc([H])c1[H])c(O[H])c3c(C([H])=C([H])C(=O)O3)c2C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H]
Zagreb
108
Chi 3 C
1.56978
Chi 3 P
7.37006
Chi V 0
11.2658
Chi V 1
6.35897
Chi V 2
4.97338
Kappa 1
14.9174
Kappa 2
6.01171
Kappa 3
2.84504
Mol Log P
3.753500000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
76.401
Chi 3 Ch
0
Dipole X
0.9155
Dipole Y
2.08141
Dipole Z
-0.00326
Iac Mean
1.40208
In Ch Ikey
KDXVVZMYSLWJMA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
36.31436.31449424
Suppress
0
Tcm Name
木橘; 枸橘; 防风; 栓翅芹; 蛇床子; 玉蜀黍; 大阿米;白芷
Admet Bbb
0.083
Chi V 3 C
0.72747
Chi V 3 P
3.29341
Es Sum D O
11.367
Es Sum T N
0
E Adj Equ
272.747
E Adj Mag
384
Hba Count
3
Hbd Count
1
Iac Total
47.6708
Jurs Rasa
0.69077
Jurs Rncg
0.22837
Jurs Rncs
10.0816
Jurs Rpcg
0.38322
Jurs Rpcs
3.88751
Jurs Rpsa
0.30922
Jurs Sasa
449.295
Jurs Tasa
310.361
Jurs Tpsa
138.934
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
78.5496
Shadow Xz
33.9939
Shadow Yz
31.0589
Shadow Nu
3.58064
Tcm Name2
MU JU II; GOU JU; NI BO ER DU HUO; SHUAN CHI QIN; SHE CHUANG ZI; YU SHU SHU; DA A MI; BAI ZHI
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/305.mol2
Reference
2, 6, 7, 658
Chi V 3 Ch
0
Dipole Mag
2.27386
Es Sum Aa N
0
Es Sum Aa O
5.311
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
10.183
Es Sum Ss O
5.131
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.8432
Kappa 2 Am
4.73957
Kappa 3 Am
2.12386
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.334
Es Sum Aa Nh
0
Es Sum Aaa C
1.185
Es Sum Aas C
1.76
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.129
Es Sum Dss C
0.701
Es Sum S Ch3
4.046
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-216.464
Jurs Dpsa 3
55.7565
Jurs Fnsa 1
0.74089
Jurs Fnsa 2
-1.1553
Jurs Fnsa 3
-0.10597
Jurs Fpsa 1
0.2591
Jurs Fpsa 2
0.19644
Jurs Fpsa 3
0.01813
Jurs Pnsa 1
332.879
Jurs Pnsa 2
-519.069
Jurs Pnsa 3
-47.6089
Jurs Ppsa 1
116.416
Jurs Ppsa 3
8.14762
Jurs Wnsa 1
149.561
Jurs Wnsa 2
-233.215
Jurs Wnsa 3
-21.3904
Jurs Wpsa 1
52.3049
Jurs Wpsa 3
3.66068
Num Pi Bonds
0
Tcm Name En
Sepiaria; Trifol iate-orange ; Saposhnikovia divaricata; Nepal Cowparsnip ; Common Prangos; Common Cnidium; Maize ; Big Ammi; Dahurian AngeIica
Admet Psa 2 D
59.6
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.683
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
4
Num H Donors
1
Admet Alog P98
3.818
Admet Ext Ppb
-2.3326
Drug Likeness
0.569
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
2
Es Count S Ch3
2
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
4
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
15
Organic Count
20
Rad Of Gyration
2.97199
Shadow Xyfrac
0.57413
Shadow Xzfrac
0.8172
Shadow Yzfrac
0.81286
Strain Energy
23.3
Es Count Ss Ch2
1
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
270.089
Molecular Sasa
456.382
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.2044
Shadow Ylength
11.2102
Shadow Zlength
3.40843
Admet Bbb Level
1
Isomeric Smiles
CC(=CCC1=C2C=CC(=O)OC2=C(C3=C1C=CO3)O)C
Molecular Savol
405.735
Molecule Weight
270.3
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.67099
Admet Solubility
-4.815
Canonical Smiles
CC(=CCC1=C2C=CC(=O)OC2=C(C3=C1C=CO3)O)C
Herb Alias Names
Alloimperatorin642-05-79-hydroxy-4-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one9-hydroxy-4-(3-methylbut-2-en-1-yl)-7H-furo[3,2-g]chromen-7-oneUNII-3043NX3603NSC 301051NSC-3010517H-Furo[3,2-g][1]benzopyran-7-one, 9-hydroxy-4-(3-methyl-2-butenyl)-3043NX3603
Minimized Energy
22.91
Molecular Volume
206.48
Molecular Weight
270.28
Num Macro Chains
0
Molecular Formula
C16H14O4
Molecular Formula
C16H14O4
Num Rotatable Bonds
2
Num Aromatic Bonds
10
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
1
Num Rotatable Bonds
2
Molecular Polar Sasa
101.762
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.23
Admet Ext Hepatotoxic
0.342833
Admet Unknown Alog P98
0
Molecular Surface Area
270.92
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
59.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.222
Admet Ext Ppb Applicability#Md
12.9945
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.0021
Admet Ext Ppb Applicability#Mdpvalue
0.005716
Molecular Fractional Polar Surface Area
0.22
Admet Ext Hepatotoxic Applicability#Md
13.1041
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000002
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000001