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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29276
- Core Entity Id
- 35726
- Source Entity Count
- 1
- Preferred Name
- Pedicularis-lactone-1-o-beta-d-glucoside
- Name En
- Pubchem Id
- 5320440
- Smiles Canonical
- O=C1C[C@H]2[C@H](C=C(CO)[C@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1
- Molecular Formula
- C15H22O9
- Molecular Weight
- 346.3320
- Inchikey
- LLTBEOWDOXBOEW-QTKWWIFASA-N
- Inchi
- InChI=1S/C15H22O9/c16-3-6-1-9-7(2-11(18)23-9)8(6)5-22-15-14(21)13(20)12(19)10(4-17)24-15/h1,7-10,12-17,19-21H,2-5H2/t7?,8?,9?,10-,12-,13+,14-,15-/m1/s1
- Isomeric Smiles
- C1C2C(C=C(C2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)OC1=O
- Cas Id
- Ob Score
- Mol Logp
- -2.7169
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2650
- Polar Surface Area
- 145.9100
- Molecular Volume
- 265.1300
- Alogp
- -2.4820
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pedicularis-lactone-1-O-beta-D-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pedicularis-lactone-1-O-beta-D-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pedicularis-lactone-1-o-beta-d-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pedicularis-lactone-1-o-beta-d-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
美观马先蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MEI GUAN MA XIAN HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
pedicularis lactone-1-o-β-d-glucoside
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
美观马先蒿MEI GUAN MA XIAN HAOpedicularis lactone-1-o-β-d-glucoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039044
Npass
NPC219323
Tcmid
1675231762
Pub Chem
5320440
Tcmbank
TCMBANKIN037356
Etcm Ingredient
Pedicularis-lactone-1-O-beta-D-glucoside
Itcmdb Generated
ITX-INGREDIENT-96BC9CE37697
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.77205
Jx
1.5492
Jy
1.66657
Bic
0.78464
Cic
0.8129
Phi
5.32645
Sic
0.8227
Log D
-2.482
Sc 0
24
Sc 1
26
Sc 2
38
Alog P
-2.482
Chi 0
17.4304
Chi 1
11.4559
Chi 2
10.3872
In Ch I
InChI=1S/C15H22O9/c16-3-6-1-9-7(2-11(18)23-9)8(6)5-22-15-14(21)13(20)12(19)10(4-17)24-15/h1,7-10,12-17,19-21H,2-5H2/t7?,8?,9?,10-,12-,13+,14-,15-/m1/s1
Mol Wt
346.3320000000001
Pmi X
179.877
Energy
39.52
Sc 3 C
10
Sc 3 P
53
Smiles
[C@@]1([H])(C([H])([H])O[H])O[C@@]([H])(OC([H])([H])[C@]2([H])C(C([H])([H])O[H])=C([H])[C@]([H])(OC(=O)C3([H])[H])[C@@]23[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
Zagreb
128
Chi 3 C
1.80485
Chi 3 P
9.41696
Chi V 0
12.8936
Chi V 1
7.88931
Chi V 2
6.35925
Kappa 1
18.7811
Kappa 2
7.70914
Kappa 3
3.61836
Mol Log P
-2.716899999999998
Sc 3 Ch
0
Alog P Mr
77.752
Chi 3 Ch
0
Dipole X
3.49289
Dipole Y
-4.66337
Dipole Z
0.5426
Iac Mean
1.4966
In Ch Ikey
LLTBEOWDOXBOEW-QTKWWIFASA-N
Is Chiral
0
Tcm Name
美观马先蒿
Chi V 3 C
0.91925
Chi V 3 P
4.93439
Es Sum D O
11.408
Es Sum T N
0
E Adj Equ
342.861
E Adj Mag
474.842
Hba Count
4
Hbd Count
5
Iac Total
68.8437
Jurs Rasa
0.39286
Jurs Rncg
0.1191
Jurs Rncs
6.02337
Jurs Rpcg
0.20766
Jurs Rpcs
1.605
Jurs Rpsa
0.60713
Jurs Sasa
518.872
Jurs Tasa
203.848
Jurs Tpsa
315.024
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
84.8444
Shadow Xz
54.9947
Shadow Yz
34.9878
Shadow Nu
2.56276
Tcm Name2
MEI GUAN MA XIAN HAO
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/6663.mol2
Reference
829
Chi V 3 Ch
0
Dipole Mag
5.85164
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
48.078
Es Sum Ss O
15.968
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.8984
Kappa 2 Am
7.14225
Kappa 3 Am
3.29324
Num Hdonors
5
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
0
Es Sum Dds N
0
Es Sum Ds Ch
1.705
Es Sum Dss C
0.373
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
-142.574
Jurs Dpsa 3
127.135
Jurs Fnsa 1
0.63738
Jurs Fnsa 2
-2.10611
Jurs Fnsa 3
-0.21519
Jurs Fpsa 1
0.36261
Jurs Fpsa 2
0.45713
Jurs Fpsa 3
0.02983
Jurs Pnsa 1
330.723
Jurs Pnsa 2
-1092.8
Jurs Pnsa 3
-111.653
Jurs Ppsa 1
188.149
Jurs Ppsa 3
15.4814
Jurs Wnsa 1
171.603
Jurs Wnsa 2
-567.024
Jurs Wnsa 3
-57.9337
Jurs Wpsa 1
97.6252
Jurs Wpsa 3
8.03286
Num Pi Bonds
0
Admet Psa 2 D
148.168
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.49
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.546
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
5
Admet Alog P98
-2.482
Admet Ext Ppb
-17.9348
Drug Likeness
0.265
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
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
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
9
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
15
Organic Count
24
Rad Of Gyration
3.75323
Shadow Xyfrac
0.60329
Shadow Xzfrac
0.67217
Shadow Yzfrac
0.63757
Strain Energy
12.37
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
8
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
346.126
Molecular Sasa
501.566
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.4801
Shadow Ylength
9.7122
Shadow Zlength
5.6502
Admet Bbb Level
4
Isomeric Smiles
C1C2C(C=C(C2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)OC1=O
Molecular Savol
435.828
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.00178
Admet Solubility
0.498
Canonical Smiles
C1C2C(C=C(C2COC3C(C(C(C(O3)CO)O)O)O)CO)OC1=O
Minimized Energy
27.15
Molecular Weight
346.130
Molecular Volume
265.13
Molecular Weight
346.33
Num Macro Chains
0
Molecular Formula
C15H22O9
Molecular Formula
C15H22O9
Molecular Formula
C15H22O9
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
239.09
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-0.145
Admet Ext Hepatotoxic
-12.5822
Admet Unknown Alog P98
0
Molecular Surface Area
319.99
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
145.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.476
Admet Ext Ppb Applicability#Md
14.007
Fda Maximum Daily Dose (Fdamdd)
0.007
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.6646
Admet Ext Ppb Applicability#Mdpvalue
0.000101
Molecular Fractional Polar Surface Area
0.455
Admet Ext Hepatotoxic Applicability#Md
11.2693
Admet Ext Cyp2 D6 Applicability#Mdpvalue
6.1e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002542
Quantitative Estimate Of Drug Likeness（Qed）
0.265