ITCMDBv1
IngredientID 39852

(1r,2r,4s,6r)-bornane-2,6-diol 2-o-beta-d-gluco-pyranoside

C16H28O7

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Herb: 2Ingredient: 1Target: 18Links: 26
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
39852
Core Entity Id
77045
Source Entity Count
1
Preferred Name
(1r,2r,4s,6r)-bornane-2,6-diol 2-o-beta-d-gluco-pyranoside
Name En
Pubchem Id
10936491
Smiles Canonical
CC1(C)[C@H]2C[C@@H](O)[C@]1(C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2
Molecular Formula
C16H28O7
Molecular Weight
332.3930
Inchikey
OSLKFRYNCINSDO-ISZGOSDOSA-N
Inchi
InChI=1S/C16H28O7/c1-15(2)7-4-9(18)16(15,3)10(5-7)23-14-13(21)12(20)11(19)8(6-17)22-14/h7-14,17-21H,4-6H2,1-3H3/t7-,8+,9+,10+,11+,12-,13+,14-,16+/m0/s1
Isomeric Smiles
C[C@]12[C@@H](C[C@H](C1(C)C)C[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp
-1.0115
Num H Donors
5
Num H Acceptors
7
Num Rotatable Bonds
3
Drug Likeness
0.4490
Polar Surface Area
119.6100
Molecular Volume
274.3900
Alogp
-0.8740

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(1R,2R,4S,6R)-bornane-2,6-diol 2-O-beta -D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1R,2R,4S,6R)-bornane-2,6-diol 2-O-beta -D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1r,2r,4s,6r)-bornane-2,6-diol 2-o-beta-d-gluco-pyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1r,2r,4s,6r)-bornane-2,6-diol 2-o-beta-d-gluco-pyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
砂仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Villous amomum fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
16.化湿药(9-9)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,2R,4S,6R)-bornane-2,6-diol 2-O-beta -D-glucopyranoside砂仁Villous amomum fruit16.化湿药(9-9)dampness-resolving medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN003053
Tcmid
2548
Pub Chem
10936491
Tcmbank
TCMBANKIN011622
Etcm Ingredient
(1R,2R,4S,6R)-bornane-2,6-diol 2-O-beta -D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-4F39A6CCF4EFITX-INGREDIENT-D8C2964CDE96

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.24052
Jx
1.69498
Jy
1.79817
Bic
0.6978
Cic
1.28303
Phi
4.28871
Sic
0.71636
Log D
-0.874
Sc 0
23
Sc 1
25
Sc 2
41
Alog P
-0.874
Chi 0
17.1543
Chi 1
10.6401
Chi 2
10.7478
In Ch I
InChI=1S/C16H28O7/c1-15(2)7-4-9(18)16(15,3)10(5-7)23-14-13(21)12(20)11(19)8(6-17)22-14/h7-14,17-21H,4-6H2,1-3H3/t7-,8+,9+,10+,11+,12-,13+,14-,16+/m0/s1
Mol Wt
332.393
Pmi X
164.055
Energy
47.31
Sc 3 C
16
Sc 3 P
61
Smiles
[C@@]1([H])(O[H])[C@@](C([H])([H])[H])(C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C1([H])[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C2([H])[H]
Zagreb
132
37 Flag
37
Chi 3 C
2.7695
Chi 3 P
10.3508
Chi V 0
13.7927
Chi V 1
8.28243
Chi V 2
8.0105
C Count
16
Kappa 1
17.8112
Kappa 2
5.77156
Kappa 3
2.36495
Mol Log P
-1.011499999999999
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
79.242
Chi 3 Ch
0
Dipole X
-1.30673
Dipole Y
1.47794
Dipole Z
1.60932
Iac Mean
1.39286
In Ch Ikey
OSLKFRYNCINSDO-ISZGOSDOSA-N
Is Chiral
0
Tcm Name
砂仁
Chi V 3 C
2.09496
Chi V 3 P
6.92326
Es Sum D O
0
Es Sum T N
0
E Adj Equ
350.45
E Adj Mag
521.319
Hba Count
2
Hbd Count
5
Iac Total
71.0363
Jurs Rasa
0.56652
Jurs Rncg
0.13556
Jurs Rncs
5.66486
Jurs Rpcg
0.21052
Jurs Rpcs
0.25423
Jurs Rpsa
0.43347
Jurs Sasa
486.445
Jurs Tasa
275.581
Jurs Tpsa
210.864
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
73.8848
Shadow Xz
53.225
Shadow Yz
41.0517
Shadow Nu
1.80734
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/16.化湿药(9-9)/砂仁/Structure/(1R,2R,4S,6R)-bornane-2,6-diol 2-O-beta -D-glucopyranoside.mol2
Chi V 3 Ch
0
Dipole Mag
2.54592
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
49.538
Es Sum Ss O
11.378
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.5401
Kappa 2 Am
5.62372
Kappa 3 Am
2.29092
Num Hdonors
5
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
0
Es Sum Dss C
0
Es Sum S Ch3
6.216
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-325.589
Jurs Dpsa 3
97.3484
Jurs Fnsa 1
0.83466
Jurs Fnsa 2
-2.4228
Jurs Fnsa 3
-0.18478
Jurs Fpsa 1
0.16533
Jurs Fpsa 2
0.14652
Jurs Fpsa 3
0.01535
Jurs Pnsa 1
406.017
Jurs Pnsa 2
-1178.56
Jurs Pnsa 3
-89.8807
Jurs Ppsa 1
80.4282
Jurs Ppsa 3
7.46774
Jurs Wnsa 1
197.505
Jurs Wnsa 2
-573.304
Jurs Wnsa 3
-43.722
Jurs Wpsa 1
39.1239
Jurs Wpsa 3
3.63264
Num Pi Bonds
0
Tcm Name En
Villous amomum fruit
Level1 Name
16.化湿药(9-9)
Admet Psa 2 D
121.937
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.997
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.883
Es Sum Sss Nh
0
Es Sum Ssss C
-0.582
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
5
Admet Alog P98
-0.874
Admet Ext Ppb
-21.3648
Drug Likeness
0.449
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
0
Es Count Dss C
0
Es Count S Ch3
3
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
7
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
14
Organic Count
23
Rad Of Gyration
2.81162
Shadow Xyfrac
0.65007
Shadow Xzfrac
0.62857
Shadow Yzfrac
0.65279
Strain Energy
9.3
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
8
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
332.184
Molecular Sasa
479.797
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.3709
Shadow Ylength
9.18743
Shadow Zlength
6.84479
Level1 Name En
dampness-resolving medicinal
Admet Bbb Level
4
Isomeric Smiles
C[C@]12[C@@H](C[C@H](C1(C)C)C[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Molecular Savol
409.668
Num Atom Classes
22
Num Bridge Bonds
8
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.82696
Admet Solubility
-0.398
Canonical Smiles
CC1(C2CC(C1(C(C2)OC3C(C(C(C(O3)CO)O)O)O)C)O)C
Minimized Energy
38.01
Molecular Weight
332.180
Molecular Volume
274.39
Molecular Weight
332.389
Num Macro Chains
0
Molecular Formula
C16H28O7
Molecular Formula
C16H28O7
Molecular Formula
C16H28O7
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
206.221
Num Bridge Head Atoms
2
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-1.473
Admet Ext Hepatotoxic
-13.3974
Admet Unknown Alog P98
0
Molecular Surface Area
341.17
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
119.61
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.429
Admet Ext Ppb Applicability#Md
10.1111
Fda Maximum Daily Dose (Fdamdd)
0.943
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.842
Admet Ext Ppb Applicability#Mdpvalue
0.876176
Molecular Fractional Polar Surface Area
0.35
Admet Ext Hepatotoxic Applicability#Md
6.84267
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.029556
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.997802
Quantitative Estimate Of Drug Likeness（Qed）
0.449