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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40025
- Core Entity Id
- 79208
- Source Entity Count
- 1
- Preferred Name
- (1s,4r,6s)-6-hydroxycamphorbeta-d-glucopyrano-side
- Name En
- Pubchem Id
- 21631088
- Smiles Canonical
- CC1(C)[C@H]2CC(=O)[C@]1(C)C[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Molecular Formula
- C16H26O7
- Molecular Weight
- 330.3770
- Inchikey
- XBXUOFIJMNLOGI-RFJIILTISA-N
- Inchi
- InChI=1S/C16H26O7/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/h7-8,10-14,17,19-21H,4-6H2,1-3H3/t7-,8-,10+,11-,12+,13-,14+,16+/m1/s1
- Isomeric Smiles
- C[C@]12[C@H](C[C@H](C1(C)C)CC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.8033
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5350
- Polar Surface Area
- 116.4500
- Molecular Volume
- 270.6200
- Alogp
- -0.8410
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1S,4R,6S)-6-hydroxycamphor beta -D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1S,4R,6S)-6-hydroxycamphor beta -D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1s,4r,6s)-6-hydroxycamphorbeta-d-glucopyrano-side
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1s,4r,6s)-6-hydroxycamphorbeta-d-glucopyrano-side
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.
(1S,4R,6S)-6-hydroxycamphor 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
HBIN003283
Tcmid
9879
Pub Chem
21631088
Tcmbank
TCMBANKIN032746
Etcm Ingredient
(1S,4R,6S)-6-hydroxycamphor beta -D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-8BF47A2017D8ITX-INGREDIENT-8E2DA07B4946
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.52271
Jx
1.67058
Jy
1.77151
Bic
0.74944
Cic
1.00084
Phi
4.10629
Sic
0.77874
Log D
-0.841
Sc 0
23
Sc 1
25
Sc 2
41
Alog P
-0.841
Chi 0
17.1543
Chi 1
10.6301
Chi 2
10.8238
In Ch I
InChI=1S/C16H26O7/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/h7-8,10-14,17,19-21H,4-6H2,1-3H3/t7-,8-,10+,11-,12+,13-,14+,16+/m1/s1
Mol Wt
330.3770000000001
Pmi X
143.701
Energy
40.75
Sc 3 C
16
Sc 3 P
60
Smiles
C1(=O)[C@@](C([H])([H])[H])(C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C1([H])[H])C([H])([H])[C@@]2([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]
Zagreb
132
37 Flag
37
Chi 3 C
2.85397
Chi 3 P
10.2305
Chi V 0
13.6764
Chi V 1
8.12495
Chi V 2
7.86352
C Count
16
Kappa 1
17.8112
Kappa 2
5.77156
Kappa 3
2.44444
Mol Log P
-0.8032999999999997
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
78.497
Chi 3 Ch
0
Dipole X
1.56812
Dipole Y
0.48651
Dipole Z
0.37548
Iac Mean
1.41342
In Ch Ikey
XBXUOFIJMNLOGI-RFJIILTISA-N
Is Chiral
0
Tcm Name
砂仁
Chi V 3 C
2.09051
Chi V 3 P
6.58541
Es Sum D O
12.226
Es Sum T N
0
E Adj Equ
350.45
E Adj Mag
521.319
Hba Count
3
Hbd Count
4
Iac Total
69.2579
Jurs Rasa
0.54826
Jurs Rncg
0.14354
Jurs Rncs
7.2593
Jurs Rpcg
0.19027
Jurs Rpcs
0.78126
Jurs Rpsa
0.45173
Jurs Sasa
487.662
Jurs Tasa
267.37
Jurs Tpsa
220.292
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
78.4221
Shadow Xz
54.5694
Shadow Yz
38.4209
Shadow Nu
1.83735
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/16.化湿药(9-9)/砂仁/Structure/(1S,4R,6S)-6-hydroxycamphor beta -D-glucopyranoside.mol2
Chi V 3 Ch
0
Dipole Mag
1.68424
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
38.969
Es Sum Ss O
11.302
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.2594
Kappa 2 Am
5.47206
Kappa 3 Am
2.29063
Num Hdonors
4
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
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
0
Es Sum Dss C
0.237
Es Sum S Ch3
6.059
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-277.051
Jurs Dpsa 3
96.7674
Jurs Fnsa 1
0.78406
Jurs Fnsa 2
-2.14967
Jurs Fnsa 3
-0.18164
Jurs Fpsa 1
0.21593
Jurs Fpsa 2
0.21165
Jurs Fpsa 3
0.01679
Jurs Pnsa 1
382.357
Jurs Pnsa 2
-1048.31
Jurs Pnsa 3
-88.5751
Jurs Ppsa 1
105.305
Jurs Ppsa 3
8.19229
Jurs Wnsa 1
186.461
Jurs Wnsa 2
-511.22
Jurs Wnsa 3
-43.1947
Jurs Wpsa 1
51.3535
Jurs Wpsa 3
3.99506
Num Pi Bonds
0
Tcm Name En
Villous amomum fruit
Level1 Name
16.化湿药(9-9)
Admet Psa 2 D
118.422
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
4
Es Count Ss O
2
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
-6.62
Es Sum Sss Nh
0
Es Sum Ssss C
-0.668
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
4
Admet Alog P98
-0.841
Admet Ext Ppb
-19.1846
Drug Likeness
0.535
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
1
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
26
Num Ring Bonds
14
Organic Count
23
Rad Of Gyration
2.8642
Shadow Xyfrac
0.65876
Shadow Xzfrac
0.57912
Shadow Yzfrac
0.59299
Strain Energy
8.61
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
7
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
330.168
Molecular Sasa
475.164
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.1579
Shadow Ylength
9.04742
Shadow Zlength
7.1613
Level1 Name En
dampness-resolving medicinal
Admet Bbb Level
4
Isomeric Smiles
C[C@]12[C@H](C[C@H](C1(C)C)CC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Molecular Savol
407.886
Num Atom Classes
22
Num Bridge Bonds
8
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.98836
Admet Solubility
-0.623
Canonical Smiles
CC1(C2CC(C1(C(=O)C2)C)OC3C(C(C(C(O3)CO)O)O)O)C
Minimized Energy
32.14
Molecular Weight
330.170
Molecular Volume
270.62
Molecular Weight
330.373
Num Macro Chains
0
Molecular Formula
C16H26O7
Molecular Formula
C16H26O7
Molecular Formula
C16H26O7
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
197.558
Num Bridge Head Atoms
2
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-1.57
Admet Ext Hepatotoxic
-11.8587
Admet Unknown Alog P98
0
Molecular Surface Area
336.92
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
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
116.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.415
Admet Ext Ppb Applicability#Md
10.3729
Fda Maximum Daily Dose (Fdamdd)
0.009
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.3957
Admet Ext Ppb Applicability#Mdpvalue
0.78826
Molecular Fractional Polar Surface Area
0.345
Admet Ext Hepatotoxic Applicability#Md
8.78267
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.063554
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.567631
Quantitative Estimate Of Drug Likeness（Qed）
0.535