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Herb: 2Ingredient: 1Target: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39922
- Core Entity Id
- 77782
- Source Entity Count
- 1
- Preferred Name
- (1r,4s,6s)-6-hydroxycamphor beta-d-glucopyrano-side
- Name En
- Pubchem Id
- 54461496
- Smiles Canonical
- CC1(C)[C@H]2C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]1(C)CC2=O
- Molecular Formula
- C16H26O7
- Molecular Weight
- 330.3770
- Inchikey
- XBXUOFIJMNLOGI-GVHWVWOQSA-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+/m0/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
- 264.4500
- Alogp
- -0.9840
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1R,4S,6S)-6-hydroxycamphor beta -D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,4S,6S)-6-hydroxycamphor beta -D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1r,4s,6s)-6-hydroxycamphor beta-d-glucopyrano-side
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1r,4s,6s)-6-hydroxycamphor beta-d-glucopyrano-side
Role
preferred
Source
HERB_v2
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
(1S,4R,6R)-6-(I(2)-D-Glucopyranosyloxy)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4R,6R)-6-(I(2)-D-Glucopyranosyloxy)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
155551-16-9
Role
alias
Source
HERB_v2
Preferred
No
Name
155551-16-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501137855
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501137855
Role
alias
Source
itcmdb_public
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,4S,6S)-6-hydroxycamphor beta -D-glucopyranoside砂仁Villous amomum fruit(1S,4R,6R)-6-(I(2)-D-Glucopyranosyloxy)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one155551-16-9DTXSID50113785516.化湿药(9-9)dampness-resolving medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003144
Tcmid
9880
Pub Chem
54461496
Tcmbank
TCMBANKIN007947
Etcm Ingredient
(1R,4S,6S)-6-hydroxycamphor beta -D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-12771EE5F65CITX-INGREDIENT-171BE6B04C31
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.60966
Jx
1.68913
Jy
1.79106
Bic
0.76794
Cic
0.91389
Phi
4.10629
Sic
0.79797
Log D
-0.984
Sc 0
23
Sc 1
25
Sc 2
41
Alog P
-0.984
Chi 0
17.1543
Chi 1
10.6301
Chi 2
10.8368
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+/m0/s1
Mol Wt
330.3770000000001
Pmi X
146.374
Energy
127.08
Sc 3 C
16
Sc 3 P
60
Smiles
[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@]2([H])[C@@](C([H])([H])[H])(C(C([H])([H])[H])(C([H])([H])[H])[C@@]3([H])C2([H])[H])C([H])([H])C3=O)[C@]([H])(O[H])[C@@]1([H])O[H]
Zagreb
132
37 Flag
37
Chi 3 C
2.86322
Chi 3 P
10.1343
Chi V 0
13.6764
Chi V 1
8.11896
Chi V 2
7.89253
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
78.394
Chi 3 Ch
0
Dipole X
1.6443
Dipole Y
0.01011
Dipole Z
-0.8193
Iac Mean
1.41342
In Ch Ikey
XBXUOFIJMNLOGI-GVHWVWOQSA-N
Is Chiral
0
Tcm Name
砂仁
Chi V 3 C
2.13335
Chi V 3 P
6.58048
Es Sum D O
12.109
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
0.54397
Jurs Rncg
0.14329
Jurs Rncs
7.36981
Jurs Rpcg
0.19021
Jurs Rpcs
1.65387
Jurs Rpsa
0.45602
Jurs Sasa
491.063
Jurs Tasa
267.128
Jurs Tpsa
223.935
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
77.5394
Shadow Xz
52.8519
Shadow Yz
38.2841
Shadow Nu
1.89135
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/16.化湿药(9-9)/砂仁/Structure/(1R,4S,6S)-6-hydroxycamphor beta -D-glucopyranoside.mol2
Chi V 3 Ch
0
Dipole Mag
1.83714
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
39.021
Es Sum Ss O
11.352
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
0.241
Es Sum S Ch3
6.116
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-239.393
Jurs Dpsa 3
99.001
Jurs Fnsa 1
0.74374
Jurs Fnsa 2
-2.04262
Jurs Fnsa 3
-0.18174
Jurs Fpsa 1
0.25625
Jurs Fpsa 2
0.25126
Jurs Fpsa 3
0.01986
Jurs Pnsa 1
365.228
Jurs Pnsa 2
-1003.05
Jurs Pnsa 3
-89.2451
Jurs Ppsa 1
125.835
Jurs Ppsa 3
9.75595
Jurs Wnsa 1
179.35
Jurs Wnsa 2
-492.562
Jurs Wnsa 3
-43.825
Jurs Wpsa 1
61.793
Jurs Wpsa 3
4.79079
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
0.489
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.759
Es Sum Sss Nh
0
Es Sum Ssss C
-0.573
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
4
Admet Alog P98
-0.984
Admet Ext Ppb
-19.7154
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
2.75651
Shadow Xyfrac
0.65382
Shadow Xzfrac
0.57878
Shadow Yzfrac
0.61055
Strain Energy
89.96
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
13.1419
Shadow Ylength
9.02416
Shadow Zlength
6.94839
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
-5.15646
Admet Solubility
-0.501
Canonical Smiles
CC1(C2CC(C1(C(=O)C2)C)OC3C(C(C(C(O3)CO)O)O)O)C
Herb Alias Names
DTXSID501137855(1S,4R,6R)-6-(I(2)-D-Glucopyranosyloxy)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one155551-16-9
Minimized Energy
37.12
Molecular Weight
330.170
Molecular Volume
264.45
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
-1.59
Admet Ext Hepatotoxic
-13.0926
Admet Unknown Alog P98
0
Molecular Surface Area
338.4
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
10.5942
Fda Maximum Daily Dose (Fdamdd)
0.091
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.4834
Admet Ext Ppb Applicability#Mdpvalue
0.692599
Molecular Fractional Polar Surface Area
0.344
Admet Ext Hepatotoxic Applicability#Md
9.10949
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.008671
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.402547
Quantitative Estimate Of Drug Likeness（Qed）
0.535