Relationship Network
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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19455
- Core Entity Id
- 24806
- Source Entity Count
- 1
- Preferred Name
- Frutinone a
- Name En
- Pubchem Id
- 441965
- Smiles Canonical
- O=c1oc2ccccc2c2oc3ccccc3c(=O)c12
- Molecular Formula
- C16H8O4
- Molecular Weight
- 264.2360
- Inchikey
- RFWULRHBGYKEEZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H8O4/c17-14-9-5-1-3-7-11(9)19-15-10-6-2-4-8-12(10)20-16(18)13(14)15/h1-8H
- Isomeric Smiles
- C1=CC=C2C(=C1)C3=C(C(=O)C4=CC=CC=C4O3)C(=O)O2
- Cas Id
- 38210-27-4
- Ob Score
- 65.9037
- Mol Logp
- 3.0526
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.2780
- Polar Surface Area
- 52.6000
- Molecular Volume
- 183.5000
- Alogp
- 2.6980
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Frutinone A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Frutinone A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Frutinone A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Frutinone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Frutinone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
灌木远志
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUAN MU YUAN ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Shrubby Milkwort*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
38210-27-4
Role
alias
Source
HERB_v2
Preferred
No
Name
38210-27-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
38210-27-4
Role
alias
Source
TCMBank
Preferred
No
Name
6H,7H-[1]Benzopyrano[4,3-b][1]benzopyran-6,7-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
6H,7H-[1]Benzopyrano[4,3-b][1]benzopyran-6,7-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H,7H-[1]Benzopyrano[4,3-b][1]benzopyran-6,7-dione
Role
alias
Source
TCMBank
Preferred
No
Name
6H,7H-chromeno[4,3-b]chromene-6,7-dione
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9C0Q
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9C0Q
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9C0Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACM38210274
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015906673
Role
alias
Source
TCMBank
Preferred
No
Name
C09008
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09008
Role
alias
Source
HERB_v2
Preferred
No
Name
C09008
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:5179
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:5179
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5179
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90331693
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0668883
Role
alias
Source
TCMBank
Preferred
No
Name
I14-21786
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL11869493
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL11869493
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL11869493
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC00897930
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC897930
Role
alias
Source
TCMBank
Preferred
No
Name
chromeno[3,2-c]chromene-6,7-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
chromeno[3,2-c]chromene-6,7-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
chromeno[3,2-c]chromene-6,7-dione
Role
alias
Source
TCMBank
Preferred
No
Name
chromeno[3,2-c]chromene-6,7-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
chromeno[4,3-b]chromene-6,7-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
chromeno[4,3-b]chromene-6,7-dione
Role
alias
Source
TCMBank
Preferred
No
Name
chromeno[4,3-b]chromene-6,7-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
frutinone a
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
灌木远志GUAN MU YUAN ZHIShrubby Milkwort*38210-27-46H,7H-[1]Benzopyrano[4,3-b][1]benzopyran-6,7-dione6H,7H-chromeno[4,3-b]chromene-6,7-dioneAC1L9C0QACM38210274AKOS015906673C09008CHEBI:5179DTXSID90331693FT-0668883I14-21786SCHEMBL11869493ZINC00897930ZINC897930chromeno[3,2-c]chromene-6,7-dionechromeno[3,2-c]chromene-6,7-quinonechromeno[4,3-b]chromene-6,7-dione
Cross References
Trusted external identifiers retained for this final record.
Cas
38210-27-4
Herb
HBIN026800
Tcmid
7972
Tcmsp
MOL005321
Sym Map
SMIT07097SMIT15419
Pub Chem
441965
Tcmbank
TCMBANKIN038817
Etcm Ingredient
Frutinone A
Itcmdb Generated
ITX-INGREDIENT-E5346F3EF91F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.12192
Jx
1.9245
Jy
2.0117
Bic
0.62438
Cic
1.19999
Phi
2.2366
Sic
0.72234
Log D
2.698
Sc 0
20
Sc 1
23
Sc 2
34
Alog P
2.698
Chi 0
13.6899
Chi 1
9.75402
Chi 2
8.96579
In Ch I
InChI=1S/C16H8O4/c17-14-9-5-1-3-7-11(9)19-15-10-6-2-4-8-12(10)20-16(18)13(14)15/h1-8H
Mol Wt
264.236
Pmi X
112.794
Cas Id
38210-27-4
Energy
33.55
Sc 3 C
8
Sc 3 P
50
Smiles
c1([H])c([H])c(C(=O)C(C(=O)Oc(c([H])c([H])c([H])c2[H])c23)=C3O4)c4c([H])c1[H]
Zagreb
114
Chi 3 C
1.28084
Chi 3 P
8.16905
Chi V 0
10.2518
Chi V 1
6.12944
Chi V 2
4.51714
Kappa 1
13.6484
Kappa 2
5.32525
Kappa 3
2.2032
Mol Log P
3.052600000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
71.534
Chi 3 Ch
0
Dipole X
-0.1106
Dipole Y
-0.97807
Dipole Z
0.00052
Iac Mean
1.37878
In Ch Ikey
RFWULRHBGYKEEZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
65.903730765.90373165.904
Suppress
1
Tcm Name
灌木远志
Admet Bbb
-0.15
Chi V 3 C
0.46841
Chi V 3 P
3.33629
Es Sum D O
24.462
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
4
Hbd Count
0
Iac Total
38.6059
Jurs Rasa
0.7193
Jurs Rncg
0.20123
Jurs Rncs
1.89742
Jurs Rpcg
0.29724
Jurs Rpcs
2.94353
Jurs Rpsa
0.28069
Jurs Sasa
408.643
Jurs Tasa
293.937
Jurs Tpsa
114.706
Num Atoms
20
Num Bonds
23
Num Rings
4
Shadow Xy
72.2979
Shadow Xz
35.5336
Shadow Yz
23.8226
Shadow Nu
3.69209
Tcm Name2
GUAN MU YUAN ZHI
V Adj Equ
205.926
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/3150.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
0.98429
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
0
Es Sum Ss O
10.95
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.2821
Kappa 2 Am
3.96489
Kappa 3 Am
1.52958
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
13.851
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.858
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.79
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
-300.923
Jurs Dpsa 3
47.634
Jurs Fnsa 1
0.86819
Jurs Fnsa 2
-1.32847
Jurs Fnsa 3
-0.09754
Jurs Fpsa 1
0.1318
Jurs Fpsa 2
0.13502
Jurs Fpsa 3
0.01902
Jurs Pnsa 1
354.783
Jurs Pnsa 2
-542.867
Jurs Pnsa 3
-39.8579
Jurs Ppsa 1
53.8603
Jurs Ppsa 3
7.77613
Jurs Wnsa 1
144.98
Jurs Wnsa 2
-221.839
Jurs Wnsa 3
-16.2876
Jurs Wpsa 1
22.0097
Jurs Wpsa 3
3.17766
Num Pi Bonds
0
Tcm Name En
Shrubby Milkwort*
Admet Psa 2 D
52.461
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
0
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
4
Num H Donors
0
Admet Alog P98
2.698
Admet Ext Ppb
3.60918
Drug Likeness
0.278
Es Count Aa Ch
8
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
4
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
4
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
21
Organic Count
20
Rad Of Gyration
3.11362
Shadow Xyfrac
0.65149
Shadow Xzfrac
0.83245
Shadow Yzfrac
0.79259
Strain Energy
35.15
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
264.042
Molecular Sasa
419.642
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.5538
Shadow Ylength
8.83964
Shadow Zlength
3.40019
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C2C(=C1)C3=C(C(=O)C4=CC=CC=C4O3)C(=O)O2
Molecular Savol
377.437
Molecule Weight
264.24
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.69034
Admet Solubility
-4.478
Canonical Smiles
C1=CC=C2C(=C1)C3=C(C(=O)C4=CC=CC=C4O3)C(=O)O2
Herb Alias Names
38210-27-4chromeno[4,3-b]chromene-6,7-dionechromeno[3,2-c]chromene-6,7-dioneC09008AC1L9C0Q6H,7H-[1]Benzopyrano[4,3-b][1]benzopyran-6,7-dione6H,7H-[1]Benzopyrano[4,3-b][1]benzopyran-6,7-dioneCHEBI:5179SCHEMBL11869493
Minimized Energy
-1.6
Molecular Weight
264.040
Molecular Volume
183.5
Molecular Weight
264.232
Molecule Formula
C16H8O4
Num Macro Chains
0
Molecular Formula
C16H8O4
Molecular Formula
C16H8O4
Molecular Formula
C16H8O4
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
7097.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
82.3911
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.359
Admet Ext Hepatotoxic
4.31557
Admet Unknown Alog P98
0
Molecular Surface Area
229.59
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
52.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.196
Admet Ext Ppb Applicability#Md
11.8158
Fda Maximum Daily Dose (Fdamdd)
0.049
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.3727
Admet Ext Ppb Applicability#Mdpvalue
0.1398
Molecular Fractional Polar Surface Area
0.229
Admet Ext Hepatotoxic Applicability#Md
10.2492
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.065965
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.05091
Quantitative Estimate Of Drug Likeness（Qed）
0.278