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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39363
- Core Entity Id
- 72938
- Source Entity Count
- 1
- Preferred Name
- 1-beta-glucogeniposide
- Name En
- Pubchem Id
- 6325240
- Smiles Canonical
- COC(=O)[C@@H]1CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@@H]21
- Molecular Formula
- C17H26O10
- Molecular Weight
- 390.3850
- Inchikey
- DKUJPZVAHYXRHF-HWQNNDOISA-N
- Inchi
- InChI=1S/C17H26O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,8-14,16-22H,3-6H2,1H3/t8-,9?,10-,11-,12-,13+,14-,16?,17+/m1/s1
- Isomeric Smiles
- COC(=O)C1COC([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.4968
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2510
- Polar Surface Area
- 155.1300
- Molecular Volume
- 303.5500
- Alogp
- -2.1370
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-beta-Glucogeniposide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-beta-Glucogeniposide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-beta-glucogeniposide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-beta-glucogeniposide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
栀子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cape Jasmine Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
栀子ZHI ZICape Jasmine Fruit
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002397
Npass
NPC159426
Tcmid
25699
Pub Chem
6325240
Tcmbank
TCMBANKIN040577
Etcm Ingredient
1-beta-Glucogeniposide
Itcmdb Generated
ITX-INGREDIENT-5974FE1A4384
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.7262
Jx
1.65899
Jy
1.79113
Bic
0.75213
Cic
1.02868
Phi
6.61614
Sic
0.78365
Log D
-2.137
Sc 0
27
Sc 1
29
Sc 2
42
Alog P
-2.137
Chi 0
19.7148
Chi 1
12.9215
Chi 2
11.3509
In Ch I
InChI=1S/C17H26O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,8-14,16-22H,3-6H2,1H3/t8-,9?,10-,11-,12-,13+,14-,16?,17+/m1/s1
Mol Wt
390.385
Pmi X
309.26
Energy
28.23
Sc 3 C
11
Sc 3 P
60
Smiles
[C@@]12([H])[C@@]([H])(C(C([H])([H])O[H])=C([H])C1([H])[H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)OC([H])([H])[C@@]2([H])C(=O)OC([H])([H])[H]
Zagreb
142
Chi 3 C
1.86299
Chi 3 P
10.655
Chi V 0
14.8792
Chi V 1
8.87663
Chi V 2
7.02722
Kappa 1
21.7027
Kappa 2
9.21201
Kappa 3
4.15999
Mol Log P
-2.496799999999997
Sc 3 Ch
0
Alog P Mr
88.5
Chi 3 Ch
0
Dipole X
-6.94136
Dipole Y
-1.05912
Dipole Z
1.05682
Iac Mean
1.48419
In Ch Ikey
DKUJPZVAHYXRHF-HWQNNDOISA-N
Is Chiral
0
Tcm Name
栀子
Chi V 3 C
0.98165
Chi V 3 P
5.59492
Es Sum D O
12.032
Es Sum T N
0
E Adj Equ
394.108
E Adj Mag
536.955
Hba Count
5
Hbd Count
5
Iac Total
78.6622
Jurs Rasa
0.49302
Jurs Rncg
0.10613
Jurs Rncs
4.29856
Jurs Rpcg
0.18403
Jurs Rpcs
0.93343
Jurs Rpsa
0.50697
Jurs Sasa
550.627
Jurs Tasa
271.475
Jurs Tpsa
279.152
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
97.4828
Shadow Xz
52.7419
Shadow Yz
44.6576
Shadow Nu
2.6178
Tcm Name2
ZHI ZI
V Adj Equ
292.06
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/3418.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
7.10077
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
48.844
Es Sum Ss O
21.576
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.7758
Kappa 2 Am
8.59827
Kappa 3 Am
3.81689
Num Hdonors
5
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
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
1.823
Es Sum Dss C
0.228
Es Sum S Ch3
1.294
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-116.846
Jurs Dpsa 3
121.054
Jurs Fnsa 1
0.6061
Jurs Fnsa 2
-2.24745
Jurs Fnsa 3
-0.18876
Jurs Fpsa 1
0.39389
Jurs Fpsa 2
0.57
Jurs Fpsa 3
0.03109
Jurs Pnsa 1
333.737
Jurs Pnsa 2
-1237.5
Jurs Pnsa 3
-103.934
Jurs Ppsa 1
216.891
Jurs Ppsa 3
17.1208
Jurs Wnsa 1
183.765
Jurs Wnsa 2
-681.404
Jurs Wnsa 3
-57.2287
Jurs Wpsa 1
119.426
Jurs Wpsa 3
9.42718
Num Pi Bonds
0
Tcm Name En
Cape Jasmine Fruit
Admet Psa 2 D
157.098
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.248
Es Sum Ss Nh2
0
Es Sum Sss Ch
-9.22
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
5
Admet Alog P98
-2.137
Admet Ext Ppb
-17.8173
Drug Likeness
0.251
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
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 Hacceptors
10
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
16
Organic Count
27
Rad Of Gyration
3.30718
Shadow Xyfrac
0.59099
Shadow Xzfrac
0.68154
Shadow Yzfrac
0.70874
Strain Energy
13.21
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
9
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
390.153
Molecular Sasa
558.124
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2331
Shadow Ylength
11.589
Shadow Zlength
5.43702
Admet Bbb Level
4
Isomeric Smiles
COC(=O)C1COC([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Molecular Savol
483.295
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.82462
Admet Solubility
-0.202
Canonical Smiles
COC(=O)C1COC(C2C1CC=C2CO)OC3C(C(C(C(O3)CO)O)O)O
Minimized Energy
15.02
Molecular Weight
390.150
Molecular Volume
303.55
Molecular Weight
390.382
Num Macro Chains
0
Molecular Formula
C17H26O10
Molecular Formula
C17H26O10
Molecular Formula
C17H26O10
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
27
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
245.121
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-0.551
Admet Ext Hepatotoxic
-10.1346
Admet Unknown Alog P98
0
Molecular Surface Area
372.41
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
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
155.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.439
Admet Ext Ppb Applicability#Md
12.6735
Fda Maximum Daily Dose (Fdamdd)
0.004
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.5166
Admet Ext Ppb Applicability#Mdpvalue
0.016088
Molecular Fractional Polar Surface Area
0.416
Admet Ext Hepatotoxic Applicability#Md
11.965
Admet Ext Cyp2 D6 Applicability#Mdpvalue
7e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000187
Quantitative Estimate Of Drug Likeness（Qed）
0.251