Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16844
- Core Entity Id
- 21892
- Source Entity Count
- 1
- Preferred Name
- Desmosflavone i
- Name En
- Pubchem Id
- 5316600
- Smiles Canonical
- CC1=C(C2=C(C(=C1OC)O)OC(=CC2=O)C3=CC=CC=C3)O
- Molecular Formula
- C17H14O5
- Molecular Weight
- 298.2940
- Inchikey
- AZOSEFFSTFSOBN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H14O5/c1-9-14(19)13-11(18)8-12(10-6-4-3-5-7-10)22-17(13)15(20)16(9)21-2/h3-8,19-20H,1-2H3
- Isomeric Smiles
- CC1=C(C2=C(C(=C1OC)O)OC(=CC2=O)C3=CC=CC=C3)O
- Cas Id
- Ob Score
- Mol Logp
- 3.1882
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7100
- Polar Surface Area
- 75.9800
- Molecular Volume
- 223.6300
- Alogp
- 3.1220
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Desmosflavone i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Desmosflavone i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
desmosflavone i
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023486
Npass
NPC121137
Tcmid
30876
Pub Chem
5316600
Tcmbank
TCMBANKIN041879
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.62921
Jx
2.11044
Jy
2.21449
Bic
0.72584
Cic
0.83021
Phi
3.63712
Sic
0.81383
Log D
3.121
Sc 0
22
Sc 1
24
Sc 2
35
Alog P
3.122
Chi 0
15.853
Chi 1
10.5409
Chi 2
9.49751
In Ch I
InChI=1S/C17H14O5/c1-9-14(19)13-11(18)8-12(10-6-4-3-5-7-10)22-17(13)15(20)16(9)21-2/h3-8,19-20H,1-2H3
Mol Wt
298.294
Pmi X
131.951
Energy
49.99
Sc 3 C
9
Sc 3 P
50
Smiles
CC1=C(C2=C(C(=C1OC)O)OC(=CC2=O)C3=CC=CC=C3)O
Zagreb
118
Chi 3 C
1.52966
Chi 3 P
8.6513
Chi V 0
12.0833
Chi V 1
6.65999
Chi V 2
4.90051
Kappa 1
16.8438
Kappa 2
6.85714
Kappa 3
3.03999
Mol Log P
3.188220000000002
Sc 3 Ch
0
Alog P Mr
81.938
Chi 3 Ch
0
Dipole X
-2.51921
Dipole Y
-1.71208
Dipole Z
0.0001
Iac Mean
1.4366
In Ch Ikey
AZOSEFFSTFSOBN-UHFFFAOYSA-N
Is Chiral
0
Admet Bbb
-0.404
Chi V 3 C
0.60254
Chi V 3 P
3.57285
Es Sum D O
12.325
Es Sum T N
0
E Adj Equ
307.432
E Adj Mag
429.05
Hba Count
3
Hbd Count
2
Iac Total
51.7178
Jurs Rasa
0.72912
Jurs Rncg
0.18153
Jurs Rncs
5.67957
Jurs Rpcg
0.21081
Jurs Rpcs
1.62933
Jurs Rpsa
0.27087
Jurs Sasa
470.713
Jurs Tasa
343.209
Jurs Tpsa
127.504
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
84.9287
Shadow Xz
41.0142
Shadow Yz
23.9457
Shadow Nu
4.25206
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/2209.mol2
Reference
312
Chi V 3 Ch
0
Dipole Mag
3.04591
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
20.467
Es Sum Ss O
10.725
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.6199
Kappa 2 Am
5.47312
Kappa 3 Am
2.29645
Num Hdonors
2
Num Chains
6
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
9.038
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.355
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.294
Es Sum Dss C
-0.128
Es Sum S Ch3
2.92
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-190.542
Jurs Dpsa 3
62.4188
Jurs Fnsa 1
0.70239
Jurs Fnsa 2
-1.39164
Jurs Fnsa 3
-0.11349
Jurs Fpsa 1
0.2976
Jurs Fpsa 2
0.27302
Jurs Fpsa 3
0.01911
Jurs Pnsa 1
330.627
Jurs Pnsa 2
-655.059
Jurs Pnsa 3
-53.419
Jurs Ppsa 1
140.085
Jurs Ppsa 3
8.99984
Jurs Wnsa 1
155.631
Jurs Wnsa 2
-308.344
Jurs Wnsa 3
-25.145
Jurs Wpsa 1
65.9399
Jurs Wpsa 3
4.23634
Num Pi Bonds
0
Admet Psa 2 D
76.791
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
2
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
5
Num H Donors
2
Admet Alog P98
3.122
Admet Ext Ppb
1.52667
Drug Likeness
0.71
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
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
5
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
2.86372
Shadow Xyfrac
0.65905
Shadow Xzfrac
0.83409
Shadow Yzfrac
0.79012
Strain Energy
41.22
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
298.084
Molecular Sasa
479.457
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.4597
Shadow Ylength
8.91194
Shadow Zlength
3.40063
Admet Bbb Level
2
Isomeric Smiles
CC1=C(C2=C(C(=C1OC)O)OC(=CC2=O)C3=CC=CC=C3)O
Molecular Savol
426.361
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.00242
Admet Solubility
-3.893
Canonical Smiles
CC1=C(C2=C(C(=C1OC)O)OC(=CC2=O)C3=CC=CC=C3)O
Minimized Energy
8.77
Molecular Volume
223.63
Molecular Weight
298.29
Num Macro Chains
0
Molecular Formula
C17H14O5
Molecular Formula
C17H14O5
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.071
Admet Ext Hepatotoxic
-0.529076
Admet Unknown Alog P98
0
Molecular Surface Area
291.9
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
75.98
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.263
Admet Ext Ppb Applicability#Md
11.5805
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.8543
Admet Ext Ppb Applicability#Mdpvalue
0.216834
Molecular Fractional Polar Surface Area
0.26
Admet Ext Hepatotoxic Applicability#Md
11.7294
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000429
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000474