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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22030
- Core Entity Id
- 27671
- Source Entity Count
- 1
- Preferred Name
- Ilaxiflorin d
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C20H24O5
- Molecular Weight
- 344.4020
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.6030
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 80.6600
- Molecular Volume
- 282.9700
- Alogp
- 1.6030
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ilaxiflorin D
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ilaxiflorin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ilaxiflorin D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ilaxiflorin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ilaxiflorin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ilaxiflorin d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029997
Tcmid
31294
Sym Map
SMIT24572
Tcmbank
TCMBANKIN038674
Etcm Ingredient
Ilaxiflorin D
Itcmdb Generated
ITX-INGREDIENT-4FDAEF76F988ITX-INGREDIENT-81B65CB5435A
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.05366
Jx
1.88708
Jy
1.94969
Bic
0.80359
Cic
0.59019
Phi
3.35877
Sic
0.8729
Log D
1.603
Sc 0
25
Sc 1
28
Sc 2
47
Type
Other ingredients
Alog P
1.603
Chi 0
18.1983
Chi 1
11.7141
Chi 2
11.7955
Pmi X
183.686
Energy
60.61
Sc 3 C
19
Sc 3 P
74
Zagreb
150
Chi 3 C
3.08818
Chi 3 P
11.1868
Chi V 0
14.6572
Chi V 1
8.94509
Chi V 2
8.798
Kappa 1
18.3673
Kappa 2
5.74739
Kappa 3
2.12125
Sc 3 Ch
0
Version
v2
Alog P Mr
91.437
Chi 3 Ch
0
Dipole X
0.91134
Dipole Y
2.05941
Dipole Z
-1.96852
Iac Mean
1.36803
Is Chiral
0
Suppress
0
Admet Bbb
-0.95
Chi V 3 C
2.33402
Chi V 3 P
7.4329
Es Sum D O
38.013
Es Sum T N
0
E Adj Equ
414.789
E Adj Mag
616.131
Hba Count
4
Hbd Count
1
Iac Total
67.0335
Jurs Rasa
0.6896
Jurs Rncg
0.18749
Jurs Rncs
6.7901
Jurs Rpcg
0.29387
Jurs Rpcs
0.99368
Jurs Rpsa
0.31039
Jurs Sasa
467.922
Jurs Tasa
322.679
Jurs Tpsa
145.243
Num Atoms
25
Num Bonds
28
Num Rings
4
Shadow Xy
70.9434
Shadow Xz
59.7064
Shadow Yz
41.1076
Shadow Nu
1.91573
V Adj Equ
271.958
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/4230.mol2
Reference
899
Chi V 3 Ch
0
Dipole Mag
2.99111
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
10.895
Es Sum Ss O
5.522
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.8558
Kappa 2 Am
4.98163
Kappa 3 Am
1.78045
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
3.992
Es Sum Dds N
0
Es Sum Ds Ch
4.156
Es Sum Dss C
0.06
Es Sum S Ch3
3.852
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-367.93
Jurs Dpsa 3
65.5766
Jurs Fnsa 1
0.89315
Jurs Fnsa 2
-1.84631
Jurs Fnsa 3
-0.12865
Jurs Fpsa 1
0.10684
Jurs Fpsa 2
0.09831
Jurs Fpsa 3
0.0115
Jurs Pnsa 1
417.926
Jurs Pnsa 2
-863.928
Jurs Pnsa 3
-60.1939
Jurs Ppsa 1
49.9959
Jurs Ppsa 3
5.38271
Jurs Wnsa 1
195.557
Jurs Wnsa 2
-404.251
Jurs Wnsa 3
-28.166
Jurs Wpsa 1
23.3942
Jurs Wpsa 3
2.51868
Num Pi Bonds
0
Admet Psa 2 D
81.648
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
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.773
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.933
Es Sum Sss Nh
0
Es Sum Ssss C
-2.752
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
1.603
Admet Ext Ppb
-0.990993
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
3
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 Fragments
1
Num Hydrogens
24
Num Ring Bonds
20
Organic Count
25
Rad Of Gyration
2.46514
Shadow Xyfrac
0.70576
Shadow Xzfrac
0.73496
Shadow Yzfrac
0.78344
Strain Energy
20.68
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
3
Es Count Ssss N
0
Molecular Mass
344.162
Molecular Sasa
493.474
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.4751
Shadow Ylength
8.0576
Shadow Zlength
6.51191
Admet Bbb Level
3
Molecular Savol
430.838
Num Atom Classes
24
Num Bridge Bonds
9
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.17621
Admet Solubility
-3.621
Minimized Energy
39.93
Molecular Weight
344.160
Molecular Volume
282.97
Molecular Weight
344.402
Num Macro Chains
0
Molecular Formula
C20H24O5
Molecular Formula
C20H24O5
Molecular Formula
C20H24O5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
25
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
138.701
Num Bridge Head Atoms
2
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.554
Admet Ext Hepatotoxic
-8.41615
Admet Unknown Alog P98
0
Molecular Surface Area
346.08
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
80.66
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.281
Admet Ext Ppb Applicability#Md
11.0697
Fda Maximum Daily Dose (Fdamdd)
0.954
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.6975
Admet Ext Ppb Applicability#Mdpvalue
0.450537
Molecular Fractional Polar Surface Area
0.233
Admet Ext Hepatotoxic Applicability#Md
12.0204
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005596
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000149
Quantitative Estimate Of Drug Likeness（Qed）
0.446