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Herb: 3Ingredient: 1Target: 5Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19234
- Core Entity Id
- 24558
- Source Entity Count
- 1
- Preferred Name
- Flavaspidinin
- Name En
- Pubchem Id
- 15668
- Smiles Canonical
- CCCC(=O)C1=C(O)[C@H](C)C(O)=C(Cc2c(OC)cc(O)c(C(=O)CCC)c2O)[C@H]1O
- Molecular Formula
- C23H28O8
- Molecular Weight
- 432.4690
- Inchikey
- ZMGUIBLJRFUNEX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H28O8/c1-5-7-14(24)18-16(26)10-17(31-4)12(22(18)29)9-13-20(27)11(3)21(28)19(23(13)30)15(25)8-6-2/h10,26-30H,5-9H2,1-4H3
- Isomeric Smiles
- CCCC(=O)C1=C(C(=C(C=C1O)OC)CC2=C(C(=C(C(=C2O)C)O)C(=O)CCC)O)O
- Cas Id
- Ob Score
- 8.4949
- Mol Logp
- 4.0880
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.3730
- Polar Surface Area
- 144.5200
- Molecular Volume
- 356.7100
- Alogp
- 2.9710
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Flavaspidinin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Flavaspidinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Flavaspidinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Flavaspidinin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Flavaspidinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Flavaspidinin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
贯众
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUAN ZHONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Male Fern Rhizome
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-[3-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl]butan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[3-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl]butan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1763-14-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
1763-14-0
Role
alias
Source
HERB_v2
Preferred
No
Name
4-08-00-03746 (Beilstein Handbook Reference)
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-08-00-03746 (Beilstein Handbook Reference)
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 2315784
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 2315784
Role
alias
Source
HERB_v2
Preferred
No
Name
Butyrophenone, 2',2''',4',6',6'''-pentahydroxy-4'''-methoxy-5'-methyl-3',3'''-methylenedi-
Role
alias
Source
HERB_v2
Preferred
No
Name
Butyrophenone, 2',2''',4',6',6'''-pentahydroxy-4'''-methoxy-5'-methyl-3',3'''-methylenedi-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10170107
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10170107
Role
alias
Source
HERB_v2
Preferred
No
Name
Floraspin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Floraspin
Role
alias
Source
HERB_v2
Preferred
No
Name
Phloraspin
Role
alias
Source
HERB_v2
Preferred
No
Name
Phloraspin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phloraspine
Role
alias
Source
HERB_v2
Preferred
No
Name
Phloraspine
Role
alias
Source
itcmdb_public
Preferred
No
Name
flavaspidinin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
贯众GUAN ZHONGMale Fern Rhizome1-[3-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl]butan-1-one1763-14-04-08-00-03746 (Beilstein Handbook Reference)BRN 2315784Butyrophenone, 2',2''',4',6',6'''-pentahydroxy-4'''-methoxy-5'-methyl-3',3'''-methylenedi-DTXSID10170107FloraspinPhloraspinPhloraspine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026536
Npass
NPC244095
Tcmid
7809
Tcmsp
MOL002613
Sym Map
SMIT04825
Pub Chem
15668
Tcmbank
TCMBANKIN040686
Etcm Ingredient
Flavaspidinin
Itcmdb Generated
ITX-INGREDIENT-E96BFD15BE6B
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.09113
Jx
2.51073
Jy
2.62315
Bic
0.77404
Cic
0.86306
Phi
8.41499
Sic
0.82579
Log D
2.377
Sc 0
31
Sc 1
32
Sc 2
46
Type
Other ingredients
Alog P
2.971
Chi 0
23.4553
Chi 1
14.5978
Chi 2
12.9269
In Ch I
InChI=1S/C23H28O8/c1-5-7-14(24)18-16(26)10-17(31-4)12(22(18)29)9-13-20(27)11(3)21(28)19(23(13)30)15(25)8-6-2/h10,26-30H,5-9H2,1-4H3
Mol Wt
432.4690000000002
Pmi X
289.173
Energy
42.47
Sc 3 C
13
Sc 3 P
64
Smiles
C1(O[H])=C(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C(C([H])([H])c2c(O[H])c(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])c(O[H])c([H])c2OC([H])([H])[H])=C(O[H])[C@@]1([H])C([H])([H])[H]
Zagreb
156
Chi 3 C
2.33041
Chi 3 P
11.3141
Chi V 0
18.2284
Chi V 1
10.3111
Chi V 2
7.65686
Kappa 1
27.2461
Kappa 2
11.9234
Kappa 3
5.74218
Mol Log P
4.088020000000004
Sc 3 Ch
0
Version
v1
Alog P Mr
116.33
Chi 3 Ch
0
Dipole X
-3.14333
Dipole Y
0.26834
Dipole Z
1.70208
Iac Mean
1.41846
In Ch Ikey
ZMGUIBLJRFUNEX-UHFFFAOYSA-N
Is Chiral
0
Ob Score
8.4948947038.4948958.495
Suppress
0
Tcm Name
贯众
Chi V 3 C
0.98682
Chi V 3 P
5.49331
Es Sum D O
24.895
Es Sum T N
0
E Adj Equ
446.411
E Adj Mag
600.168
Hba Count
3
Hbd Count
5
Iac Total
86.5263
Jurs Rasa
0.69178
Jurs Rncg
0.12564
Jurs Rncs
3.93102
Jurs Rpcg
0.15302
Jurs Rpcs
1.14576
Jurs Rpsa
0.30821
Jurs Sasa
644.506
Jurs Tasa
445.857
Jurs Tpsa
198.649
Num Atoms
31
Num Bonds
32
Num Rings
2
Shadow Xy
120.066
Shadow Xz
65.5124
Shadow Yz
39.7312
Shadow Nu
3.86518
Tcm Name2
GUAN ZHONG
V Adj Equ
339.324
V Adj Mag
384
Mol2 Path
/TCM_database/2003_3d_all/3091.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.58463
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
52.83
Es Sum Ss O
5.229
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
25.0639
Kappa 2 Am
10.408
Kappa 3 Am
4.84514
Num Hdonors
5
Num Chains
12
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
1.185
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.115
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.833
Es Sum S Ch3
6.365
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-269.175
Jurs Dpsa 3
93.122
Jurs Fnsa 1
0.70882
Jurs Fnsa 2
-2.16436
Jurs Fnsa 3
-0.12881
Jurs Fpsa 1
0.29117
Jurs Fpsa 2
0.31899
Jurs Fpsa 3
0.01567
Jurs Pnsa 1
456.84
Jurs Pnsa 2
-1394.94
Jurs Pnsa 3
-83.0169
Jurs Ppsa 1
187.666
Jurs Ppsa 3
10.1052
Jurs Wnsa 1
294.437
Jurs Wnsa 2
-899.048
Jurs Wnsa 3
-53.5049
Jurs Wpsa 1
120.952
Jurs Wpsa 3
6.51284
Num Pi Bonds
0
Tcm Name En
Male Fern Rhizome
Admet Psa 2 D
147.609
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
5
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.966
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.525
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
5
Admet Alog P98
2.971
Admet Ext Ppb
-1.02454
Drug Likeness
0.373
Es Count Aa Ch
1
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
6
Es Count S Ch3
4
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
8
Num Fragments
1
Num Hydrogens
30
Num Ring Bonds
12
Organic Count
31
Rad Of Gyration
3.47212
Shadow Xyfrac
0.55753
Shadow Xzfrac
0.71326
Shadow Yzfrac
0.7131
Strain Energy
30.64
Es Count Ss Ch2
5
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
434.194
Molecular Sasa
658.406
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.8418
Shadow Ylength
11.4295
Shadow Zlength
4.87474
Admet Bbb Level
4
Isomeric Smiles
CCCC(=O)C1=C(C(=C(C=C1O)OC)CC2=C(C(=C(C(=C2O)C)O)C(=O)CCC)O)O
Molecular Savol
572.465
Molecule Weight
434.53
Num Atom Classes
31
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.240907
Admet Solubility
-3.286
Canonical Smiles
CCCC(=O)C1=C(C(=C(C=C1O)OC)CC2=C(C(=C(C(=C2O)C)O)C(=O)CCC)O)O
Herb Alias Names
Phloraspine1763-14-0Floraspin1-[3-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl]butan-1-onePhloraspinBRN 23157844-08-00-03746 (Beilstein Handbook Reference)DTXSID10170107Butyrophenone, 2',2''',4',6',6'''-pentahydroxy-4'''-methoxy-5'-methyl-3',3'''-methylenedi-
Minimized Energy
11.83
Molecular Weight
434.190
Molecular Volume
356.71
Molecular Weight
434.479
Num Macro Chains
0
Molecular Formula
C23H30O8
Molecular Formula
C23H30O8
Molecular Formula
C23H28O8
Num Rotatable Bonds
9
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
31
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
9
Molecular Polar Sasa
253.868
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-3.399
Admet Ext Hepatotoxic
2.46893
Admet Unknown Alog P98
0
Molecular Surface Area
459.58
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
144.52
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.385
Admet Ext Ppb Applicability#Md
12.1225
Fda Maximum Daily Dose (Fdamdd)
0.041
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.3491
Admet Ext Ppb Applicability#Mdpvalue
0.071431
Molecular Fractional Polar Surface Area
0.314
Admet Ext Hepatotoxic Applicability#Md
13.7709
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.398