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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 43302
- Core Entity Id
- 86313
- Source Entity Count
- 1
- Preferred Name
- vittariflavone
- Name En
- Pubchem Id
- 163047085
- Smiles Canonical
- COc1cc(-c2cc(=O)c3c(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc(OC)c1OC
- Molecular Formula
- C24H26O12
- Molecular Weight
- 506.4560
- Inchikey
- WUGQOOGVLXPINR-YVTYUBGGSA-N
- Inchi
- InChI=1S/C24H26O12/c1-31-16-4-10(5-17(32-2)23(16)33-3)14-8-13(27)19-12(26)6-11(7-15(19)35-14)34-24-22(30)21(29)20(28)18(9-25)36-24/h4-8,18,20-22,24-26,28-30H,9H2,1-3H3/t18-,20-,21+,22-,24+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.6730
- Num H Donors
- 5
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 7
- Drug Likeness
- Polar Surface Area
- 173.6000
- Molecular Volume
- 386.2100
- Alogp
- 0.6730
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
vittariflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
vittariflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN011031
Etcm Ingredient
vittariflavone
Itcmdb Generated
ITX-INGREDIENT-5083792DF88EITX-INGREDIENT-C6D416421ABF
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.1416
Jx
1.56566
Jy
1.68059
Bic
0.74561
Cic
1.02832
Phi
7.94233
Sic
0.80109
Log D
0.655
Sc 0
36
Sc 1
39
Sc 2
57
Alog P
0.673
Chi 0
26.1455
Chi 1
17.2135
Chi 2
15.4783
Pmi X
294.568
Energy
66.31
Sc 3 C
15
Sc 3 P
80
Smiles
c1(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])c([H])c(OC(c3c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c3[H])=C([H])C4=O)c4c(O[H])c1[H]
Zagreb
192
37 Flag
37
Chi 3 C
2.66673
Chi 3 P
14.0003
Chi V 0
19.5744
Chi V 1
10.8035
Chi V 2
8.01958
C Count
24
Kappa 1
28.9941
Kappa 2
12.4531
Kappa 3
5.96062
N Count
0
O Count
12
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
122.255
Chi 3 Ch
0
Dipole X
0.94607
Dipole Y
9.57051
Dipole Z
2.10134
Iac Mean
1.51435
Is Chiral
0
Tcm Name
竹茹
Chi V 3 C
1.03406
Chi V 3 P
5.8333
Es Sum D O
12.838
Es Sum T N
0
E Adj Equ
584.266
E Adj Mag
778.949
Hba Count
7
Hbd Count
5
Iac Total
93.8901
Jurs Rasa
0.56418
Jurs Rncg
0.0928
Jurs Rncs
3.38072
Jurs Rpcg
0.10272
Jurs Rpcs
0.79392
Jurs Rpsa
0.43581
Jurs Sasa
701.657
Jurs Tasa
395.861
Jurs Tpsa
305.795
Num Atoms
36
Num Bonds
39
Num Rings
4
Shadow Xy
135.039
Shadow Xz
67.2568
Shadow Yz
35.8711
Shadow Nu
4.41324
Tcm Name2
Phyllostachys nigra
V Adj Equ
425.321
V Adj Mag
490.261
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/竹茹/Phyllostachys nigra/3D/vittariflavone.mol2
Chi V 3 Ch
0
Dipole Mag
9.84406
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
50.003
Es Sum Ss O
32.793
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
26.4724
Kappa 2 Am
10.8008
Kappa 3 Am
5.00677
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.567
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.724
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.195
Es Sum Dss C
-0.423
Es Sum S Ch3
4.339
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
26.7865
Jurs Dpsa 3
132.86
Jurs Fnsa 1
0.48091
Jurs Fnsa 2
-2.03944
Jurs Fnsa 3
-0.15746
Jurs Fpsa 1
0.51908
Jurs Fpsa 2
0.97673
Jurs Fpsa 3
0.03189
Jurs Pnsa 1
337.435
Jurs Pnsa 2
-1430.98
Jurs Pnsa 3
-110.482
Jurs Ppsa 1
364.222
Jurs Ppsa 3
22.3776
Jurs Wnsa 1
236.764
Jurs Wnsa 2
-1004.06
Jurs Wnsa 3
-77.5204
Jurs Wpsa 1
255.558
Jurs Wpsa 3
15.7014
Num Pi Bonds
0
Tcm Name En
Phyllostachys nigra
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
2.清化热痰药(15-15)
Admet Psa 2 D
174.958
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
6
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.639
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.569
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
12
Num H Donors
5
Admet Alog P98
0.673
Admet Ext Ppb
-13.241
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
3
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 Fragments
1
Num Hydrogens
26
Num Ring Bonds
23
Organic Count
36
Rad Of Gyration
4.29238
Shadow Xyfrac
0.60158
Shadow Xzfrac
0.67341
Shadow Yzfrac
0.70524
Strain Energy
50.9
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
506.142
Molecular Sasa
696.581
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.9945
Shadow Ylength
10.6919
Shadow Zlength
4.75716
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
clearing and heat-phlegm resolving medicinal
Admet Bbb Level
4
Molecular Savol
613.092
Num Atom Classes
32
Num Bridge Bonds
0
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.84422
Admet Solubility
-3.321
Minimized Energy
15.41
Molecular Weight
506.140
Molecular Volume
386.21
Molecular Weight
506.456
Num Macro Chains
0
Molecular Formula
C24H26O12
Molecular Formula
C24H26O12
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
36
Num Explicit Bonds
39
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
7
Molecular Polar Sasa
257.183
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-2.868
Admet Ext Hepatotoxic
-0.724448
Admet Unknown Alog P98
0
Molecular Surface Area
485.45
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
12
Molecular Polar Surface Area
173.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.369
Admet Ext Ppb Applicability#Md
13.1723
Fda Maximum Daily Dose (Fdamdd)
0.126
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
19.4671
Admet Ext Ppb Applicability#Mdpvalue
0.00306
Molecular Fractional Polar Surface Area
0.357
Admet Ext Hepatotoxic Applicability#Md
13.0501
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
1e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.298