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Ingredient: 1Target: 3Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 47092
- Core Entity Id
- 90103
- Source Entity Count
- 1
- Preferred Name
- benzyl beta -D-apiofuranosyl-(1-6)-beta -D-glucopyranoside
- Name En
- Pubchem Id
- 14079045
- Smiles Canonical
- OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O
- Molecular Formula
- C18H26O10
- Molecular Weight
- 402.3930
- Inchikey
- NJMQSVWMCODQIP-FQXXIRCGSA-N
- Inchi
- InChI=1S/C18H26O10/c19-8-18(24)9-27-17(15(18)23)26-7-11-12(20)13(21)14(22)16(28-11)25-6-10-4-2-1-3-5-10/h1-5,11-17,19-24H,6-9H2/t11-,12-,13+,14-,15+,16-,17-,18-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -1.9310
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 7
- Drug Likeness
- Polar Surface Area
- 158.2900
- Molecular Volume
- 308.3500
- Alogp
- -1.9310
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
benzyl beta -D-apiofuranosyl-(1-6)-beta -D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
benzyl beta -D-apiofuranosyl-(1-6)-beta -D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
北沙蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Glehnia littoralis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.补阴药(17-17)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yin-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
北沙蔘Glehnia littoralis13.补虚药(60-62)tonifying and replenishing medicinal4.补阴药(17-17)yin-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN024053
Etcm Ingredient
benzyl beta -D-apiofuranosyl-(1-6)-beta -D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-48F375D572EBITX-INGREDIENT-7BB37EA55333
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.58361
Jx
1.4686
Jy
1.5915
Bic
0.71041
Cic
1.22373
Phi
6.99224
Sic
0.74544
Log D
-1.931
Sc 0
28
Sc 1
30
Sc 2
43
Alog P
-1.931
Chi 0
20.3112
Chi 1
13.3532
Chi 2
12.087
Pmi X
421.374
Energy
32.53
Sc 3 C
12
Sc 3 P
57
Smiles
O(C([H])([H])[C@@]([H])(O[C@@]1([H])OC([H])([H])c(c([H])c([H])c([H])c2[H])c2[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])[C@@]([H])([C@]([H])(O[H])[C@](C([H])([H])O[H])(O[H])C3([H])[H])O3
Zagreb
146
37 Flag
37
Chi 3 C
2.25072
Chi 3 P
11.0303
Chi V 0
15.0729
Chi V 1
8.9521
Chi V 2
7.03055
C Count
18
Kappa 1
22.68
Kappa 2
9.87128
Kappa 3
5.2016
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
91.957
Chi 3 Ch
0
Dipole X
-1.38474
Dipole Y
-6.36686
Dipole Z
2.51825
Iac Mean
1.48656
Is Chiral
0
Tcm Name
北沙蔘
Chi V 3 C
1.09663
Chi V 3 P
4.93004
Es Sum D O
0
Es Sum T N
0
E Adj Equ
409.272
E Adj Mag
552.659
Hba Count
4
Hbd Count
5
Iac Total
80.2746
Jurs Rasa
0.54556
Jurs Rncg
0.09776
Jurs Rncs
4.00141
Jurs Rpcg
0.12979
Jurs Rpcs
0.97181
Jurs Rpsa
0.45443
Jurs Sasa
607.838
Jurs Tasa
331.615
Jurs Tpsa
276.223
Num Atoms
28
Num Bonds
30
Num Rings
3
Shadow Xy
104.33
Shadow Xz
55.9309
Shadow Yz
44.7446
Shadow Nu
2.94889
V Adj Equ
305.631
V Adj Mag
354.413
Mol2 Path
/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/北沙蔘/Structure/3D/benzyl beta -D-apiofuranosyl-(1-6)-beta -D-glucopyranoside.mol2
Chi V 3 Ch
0
Dipole Mag
6.98541
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
59.381
Es Sum Ss O
21.497
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.527
Kappa 2 Am
9.09476
Kappa 3 Am
4.7094
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
9.142
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.831
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
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
-273.566
Jurs Dpsa 3
131.285
Jurs Fnsa 1
0.72503
Jurs Fnsa 2
-2.91549
Jurs Fnsa 3
-0.18876
Jurs Fpsa 1
0.27496
Jurs Fpsa 2
0.39534
Jurs Fpsa 3
0.02723
Jurs Pnsa 1
440.702
Jurs Pnsa 2
-1772.14
Jurs Pnsa 3
-114.73
Jurs Ppsa 1
167.136
Jurs Ppsa 3
16.5547
Jurs Wnsa 1
267.876
Jurs Wnsa 2
-1077.18
Jurs Wnsa 3
-69.7373
Jurs Wpsa 1
101.592
Jurs Wpsa 3
10.0626
Num Pi Bonds
0
Tcm Name En
Glehnia littoralis
Level1 Name
13.补虚药(60-62)
Level2 Name
4.补阴药(17-17)
Admet Psa 2 D
160.613
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
6
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-1.24
Es Sum Ss Nh2
0
Es Sum Sss Ch
-9.524
Es Sum Sss Nh
0
Es Sum Ssss C
-1.84
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
6
Admet Alog P98
-1.931
Admet Ext Ppb
-10.3416
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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 Fragments
1
Num Hydrogens
26
Num Ring Bonds
17
Organic Count
28
Rad Of Gyration
3.62818
Shadow Xyfrac
0.52341
Shadow Xzfrac
0.65555
Shadow Yzfrac
0.66196
Strain Energy
20.17
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
7
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
402.153
Molecular Sasa
578.311
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.8617
Shadow Ylength
12.5665
Shadow Zlength
5.37887
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Admet Bbb Level
4
Molecular Savol
502.17
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.02584
Admet Solubility
-0.203
Minimized Energy
12.36
Molecular Weight
402.150
Molecular Volume
308.35
Molecular Weight
402.393
Num Macro Chains
0
Molecular Formula
C18H26O10
Molecular Formula
C18H26O10
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
28
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
7
Molecular Polar Sasa
253.783
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-0.882
Admet Ext Hepatotoxic
-13.083
Admet Unknown Alog P98
0
Molecular Surface Area
390.03
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
158.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.438
Admet Ext Ppb Applicability#Md
11.0621
Fda Maximum Daily Dose (Fdamdd)
0.002
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.1216
Admet Ext Ppb Applicability#Mdpvalue
0.454457
Molecular Fractional Polar Surface Area
0.405
Admet Ext Hepatotoxic Applicability#Md
9.17971
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002263
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.368722
Quantitative Estimate Of Drug Likeness（Qed）
0.287