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Herb: 3Ingredient: 1Target: 16Links: 27
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39878
- Core Entity Id
- 77267
- Source Entity Count
- 1
- Preferred Name
- (1r,2s,4s,5r)-angelicoidenol 2-o-beta-d-glucopy-ranoside
- Name En
- Pubchem Id
- 11595149
- 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)C[C@H]2O
- Molecular Formula
- C16H28O7
- Molecular Weight
- 332.3890
- Inchikey
- AOHQEWBMTRLCSX-YUCDAHLNSA-N
- Inchi
- InChI=1S/C16H28O7/c1-15(2)7-4-10(16(15,3)5-8(7)18)23-14-13(21)12(20)11(19)9(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
- Cas Id
- Ob Score
- Mol Logp
- -0.9420
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 119.6100
- Molecular Volume
- 277.8200
- Alogp
- -0.9420
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1R,2S,4S,5R)-angelicoidenol 2-O-beta -D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1R,2S,4S,5R)-angelicoidenol 2-O-beta -D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1r,2s,4s,5r)-angelicoidenol 2-o-beta-d-glucopy-ranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1r,2s,4s,5r)-angelicoidenol 2-o-beta-d-glucopy-ranoside
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,2S,4S,5R)-angelicoidenol 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
HBIN003082
Tcmid
1192
Tcmbank
TCMBANKIN021505
Etcm Ingredient
(1R,2S,4S,5R)-angelicoidenol 2-O-beta -D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-1293C2560954ITX-INGREDIENT-6866A31FDC5B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.46857
Jx
1.6773
Jy
1.77826
Bic
0.74691
Cic
1.05498
Phi
4.28871
Sic
0.76678
Log D
-0.942
Sc 0
23
Sc 1
25
Sc 2
41
Alog P
-0.942
Chi 0
17.1543
Chi 1
10.6301
Chi 2
10.8368
Pmi X
138.062
Energy
48.96
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])[C@@]3([H])O[H])[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
13.7927
Chi V 1
8.27239
Chi V 2
8.07482
C Count
16
Kappa 1
17.8112
Kappa 2
5.77156
Kappa 3
2.44444
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
79.319
Chi 3 Ch
0
Dipole X
-5.06986
Dipole Y
0.24583
Dipole Z
-0.81381
Iac Mean
1.39286
Is Chiral
0
Tcm Name
砂仁
Chi V 3 C
2.17122
Chi V 3 P
6.82206
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
0.57275
Jurs Rncg
0.13686
Jurs Rncs
7.00964
Jurs Rpcg
0.21795
Jurs Rpcs
1.94777
Jurs Rpsa
0.42724
Jurs Sasa
492.538
Jurs Tasa
282.103
Jurs Tpsa
210.435
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
78.1897
Shadow Xz
56.8854
Shadow Yz
37.2388
Shadow Nu
1.98895
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/16.化湿药(9-9)/砂仁/Structure/(1R,2S,4S,5R)-angelicoidenol 2-O-beta -D-glucopyranoside.mol2
Chi V 3 Ch
0
Dipole Mag
5.14063
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
49.287
Es Sum Ss O
11.416
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.5401
Kappa 2 Am
5.62372
Kappa 3 Am
2.36828
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
6.298
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-293.037
Jurs Dpsa 3
99.2827
Jurs Fnsa 1
0.79747
Jurs Fnsa 2
-2.29289
Jurs Fnsa 3
-0.18219
Jurs Fpsa 1
0.20252
Jurs Fpsa 2
0.17335
Jurs Fpsa 3
0.01938
Jurs Pnsa 1
392.787
Jurs Pnsa 2
-1129.33
Jurs Pnsa 3
-89.7339
Jurs Ppsa 1
99.7503
Jurs Ppsa 3
9.54875
Jurs Wnsa 1
193.463
Jurs Wnsa 2
-556.239
Jurs Wnsa 3
-44.1974
Jurs Wpsa 1
49.1308
Jurs Wpsa 3
4.70312
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
0.797
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.76
Es Sum Sss Nh
0
Es Sum Ssss C
-0.374
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
5
Admet Alog P98
-0.941
Admet Ext Ppb
-20.7063
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 Fragments
1
Num Hydrogens
28
Num Ring Bonds
14
Organic Count
23
Rad Of Gyration
2.69829
Shadow Xyfrac
0.62422
Shadow Xzfrac
0.59142
Shadow Yzfrac
0.5913
Strain Energy
7.21
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
13.8312
Shadow Ylength
9.05624
Shadow Zlength
6.95403
Level1 Name En
dampness-resolving medicinal
Admet Bbb Level
4
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
-0.344
Minimized Energy
41.75
Molecular Weight
332.180
Molecular Volume
277.82
Molecular Weight
332.389
Num Macro Chains
0
Molecular Formula
C16H28O7
Molecular Formula
C16H28O7
Molecular Formula
C16H28O7
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
-1.457
Admet Ext Hepatotoxic
-11.7929
Admet Unknown Alog P98
0
Molecular Surface Area
341.82
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
10.1215
Fda Maximum Daily Dose (Fdamdd)
0.016
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.8813
Admet Ext Ppb Applicability#Mdpvalue
0.873244
Molecular Fractional Polar Surface Area
0.349
Admet Ext Hepatotoxic Applicability#Md
6.84647
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.027529
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.997763
Quantitative Estimate Of Drug Likeness（Qed）
0.449