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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24217
- Core Entity Id
- 30104
- Source Entity Count
- 1
- Preferred Name
- Laricitrin-3-o-bata-glucopyranoside
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C22H22O13
- Molecular Weight
- 494.4400
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- 1.8229
- Mol Logp
- -0.3160
- Num H Donors
- 8
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 215.8200
- Molecular Volume
- 363.5700
- Alogp
- -0.3160
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Laricitrin-3-O-Bata-Glucopyranoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Laricitrin-3-O-Bata-Glucopyranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Laricitrin-3-o-bata-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Laricitrin-3-o-bata-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
laricitrin-3-O-bata-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
laricitrin-3-O-bata-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032683
Tcmsp
MOL009279
Sym Map
SMIT10435
Tcmbank
TCMBANKIN048899
Etcm Ingredient
laricitrin-3-O-bata-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-E53465E829F1
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.11471
Jx
1.76076
Jy
1.88984
Bic
0.74493
Cic
1.01456
Phi
7.12063
Sic
0.8022
Log D
-0.753
Sc 0
35
Sc 1
38
Sc 2
57
Type
Other ingredients
Alog P
-0.316
Chi 0
25.6016
Chi 1
16.565
Chi 2
15.5272
Pmi X
781.469
Energy
40.25
Sc 3 C
16
Sc 3 P
80
Zagreb
190
37 Flag
37
Chi 3 C
2.93894
Chi 3 P
13.9897
Chi V 0
18.0222
Chi V 1
10.1722
Chi V 2
7.78883
C Count
22
Kappa 1
28.0194
Kappa 2
11.3961
Kappa 3
5.44
N Count
0
O Count
13
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
114.322
Chi 3 Ch
0
Dipole X
1.895
Dipole Y
2.64896
Dipole Z
0.12488
Iac Mean
1.54656
Is Chiral
0
Ob Score
1.8228628751.8228631.823
Suppress
0
Chi V 3 C
1.08629
Chi V 3 P
5.53704
Es Sum D O
13.37
Es Sum T N
0
E Adj Equ
575.375
E Adj Mag
778.949
Hba Count
5
Hbd Count
8
Iac Total
88.154
Jurs Rasa
0.43429
Jurs Rncg
0.0853
Jurs Rncs
2.43126
Jurs Rpcg
0.11236
Jurs Rpcs
0.7599
Jurs Rpsa
0.5657
Jurs Sasa
618.422
Jurs Tasa
268.577
Jurs Tpsa
349.845
Num Atoms
35
Num Bonds
38
Num Rings
4
Shadow Xy
128.874
Shadow Xz
47.6906
Shadow Yz
48.5532
Shadow Nu
3.03648
V Adj Equ
410.98
V Adj Mag
474.842
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/沙菀子/structure/laricitrin-3-O-bata-glucopyranoside.mol2
Chi V 3 Ch
0
Dipole Mag
3.25939
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
79.953
Es Sum Ss O
21.555
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
25.4625
Kappa 2 Am
9.7878
Kappa 3 Am
4.5204
Num Chains
12
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
4.104
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-3.33
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.074
Es Sum S Ch3
1.204
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-242.607
Jurs Dpsa 3
143.721
Jurs Fnsa 1
0.69615
Jurs Fnsa 2
-3.21163
Jurs Fnsa 3
-0.20391
Jurs Fpsa 1
0.30384
Jurs Fpsa 2
0.60457
Jurs Fpsa 3
0.02849
Jurs Pnsa 1
430.514
Jurs Pnsa 2
-1986.14
Jurs Pnsa 3
-126.096
Jurs Ppsa 1
187.907
Jurs Ppsa 3
17.6249
Jurs Wnsa 1
266.24
Jurs Wnsa 2
-1228.27
Jurs Wnsa 3
-77.9807
Jurs Wpsa 1
116.206
Jurs Wpsa 3
10.8996
Num Pi Bonds
0
Admet Psa 2 D
219.545
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
8
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.757
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.53
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
13
Num H Donors
8
Admet Alog P98
-0.316
Admet Ext Ppb
-16.8113
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
0
Es Count Dss C
3
Es Count S Ch3
1
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
22
Num Ring Bonds
23
Organic Count
35
Rad Of Gyration
4.00943
Shadow Xyfrac
0.59313
Shadow Xzfrac
0.66648
Shadow Yzfrac
0.67621
Strain Energy
40.14
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
494.106
Molecular Sasa
650.864
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.715
Shadow Ylength
14.7656
Shadow Zlength
4.86273
Admet Bbb Level
4
Molecular Savol
575.973
Molecule Weight
494.44
Num Atom Classes
35
Num Bridge Bonds
0
Num H Acceptors
13
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.72354
Admet Solubility
-4.365
Minimized Energy
0.11
Molecular Weight
494.110
Molecular Volume
363.57
Molecular Weight
494.44
Num Macro Chains
0
Molecular Formula
C22H22O13
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
35
Num Explicit Bonds
38
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
5
Molecular Polar Sasa
351.626
Num Bridge Head Atoms
0
Num Chain Assemblies
12
Num Meso Stereo Atoms
0
Molecular Solubility
-1.29
Admet Ext Hepatotoxic
-3.06328
Admet Unknown Alog P98
0
Molecular Surface Area
448.58
Num Explicit Hydrogens
0
Num H Donors Lipinski
8
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
13
Molecular Polar Surface Area
215.82
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.54
Admet Ext Ppb Applicability#Md
12.7279
Fda Maximum Daily Dose (Fdamdd)
0.026
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
19.6979
Admet Ext Ppb Applicability#Mdpvalue
0.013618
Molecular Fractional Polar Surface Area
0.481
Admet Ext Hepatotoxic Applicability#Md
11.1956
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003266
Quantitative Estimate Of Drug Likeness（Qed）
0.209