ITCMDBv1
IngredientID 39875

(1R,2S,4R,7S)-Vicodiol 9-O-β-D-glucopyranoside

C16H28O7

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Herb: 2Ingredient: 1Target: 16Links: 26
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
39875
Core Entity Id
77237
Source Entity Count
1
Preferred Name
(1r,2s,4r,7s)-vicodiol 9-o-beta-d-glucopyrano-side
Name En
(1R,2S,4R,7S)-Vicodiol 9-O-β-D-glucopyranoside
Pubchem Id
11121133
Smiles Canonical
C[C@]1(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2CC[C@@]1(C)[C@@H](O)C2
Molecular Formula
C16H28O7
Molecular Weight
332.3930
Inchikey
GMFYAZXWJRYMFV-RXJURZSLSA-N
Inchi
InChI=1S/C16H28O7/c1-15-4-3-8(5-10(15)18)16(15,2)7-22-14-13(21)12(20)11(19)9(6-17)23-14/h8-14,17-21H,3-7H2,1-2H3/t8-,9-,10+,11-,12+,13-,14-,15+,16+/m1/s1
Isomeric Smiles
C[C@@]12CC[C@@H]([C@]1(C)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C[C@@H]2O
Cas Id
Ob Score
Mol Logp
-1.0099
Num H Donors
5
Num H Acceptors
7
Num Rotatable Bonds
4
Drug Likeness
0.4470
Polar Surface Area
119.6100
Molecular Volume
269.9400
Alogp
-0.8630

Names

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

Name
(1R,2S,4R,7S)-vicodiol 9-O-beta -D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1R,2S,4R,7S)-vicodiol 9-O-beta -D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1r,2s,4r,7s)-vicodiol 9-o-beta-d-glucopyrano-side
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1r,2s,4r,7s)-vicodiol 9-o-beta-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.

(1R,2S,4R,7S)-vicodiol 9-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
HBIN003079
Tcmid
22452
Pub Chem
11121133
Tcmbank
TCMBANKIN033289
Etcm Ingredient
(1R,2S,4R,7S)-vicodiol 9-O-beta -D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-23B713BB20FDITX-INGREDIENT-AE59F624448E

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.44726
Jx
1.60989
Jy
1.70777
Bic
0.74232
Cic
1.07629
Phi
4.50737
Sic
0.76206
Log D
-0.863
Sc 0
23
Sc 1
25
Sc 2
40
Alog P
-0.863
Chi 0
16.9912
Chi 1
10.742
Chi 2
10.4874
In Ch I
InChI=1S/C16H28O7/c1-15-4-3-8(5-10(15)18)16(15,2)7-22-14-13(21)12(20)11(19)9(6-17)23-14/h8-14,17-21H,3-7H2,1-2H3/t8-,9-,10+,11-,12+,13-,14-,15+,16+/m1/s1
Mol Wt
332.3930000000001
Pmi X
160.94
Energy
130.26
Sc 3 C
15
Sc 3 P
59
Smiles
[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(OC([H])([H])[C@]([C@@](C([H])([H])[H])(C([H])([H])C2([H])[H])[C@@]([H])(O[H])C3([H])[H])([C@]23[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]
Zagreb
130
37 Flag
37
Chi 3 C
2.51374
Chi 3 P
10.2538
Chi V 0
13.6295
Chi V 1
8.34558
Chi V 2
7.83031
C Count
16
Kappa 1
17.8112
Kappa 2
6.06374
Kappa 3
2.528
Mol Log P
-1.009899999999999
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
79.501
Chi 3 Ch
0
Dipole X
-0.94764
Dipole Y
3.9148
Dipole Z
2.39242
Iac Mean
1.39286
In Ch Ikey
GMFYAZXWJRYMFV-RXJURZSLSA-N
Is Chiral
0
Tcm Name
砂仁
Chi V 3 C
1.9002
Chi V 3 P
6.85699
Es Sum D O
0
Es Sum T N
0
E Adj Equ
344.955
E Adj Mag
505.754
Hba Count
2
Hbd Count
5
Iac Total
71.0363
Jurs Rasa
0.53433
Jurs Rncg
0.13585
Jurs Rncs
6.66669
Jurs Rpcg
0.21959
Jurs Rpcs
0.26518
Jurs Rpsa
0.46566
Jurs Sasa
484.11
Jurs Tasa
258.675
Jurs Tpsa
225.435
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
75.7875
Shadow Xz
55.4895
Shadow Yz
39.4366
Shadow Nu
1.8135
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,4R,7S)-vicodiol 9-O-beta -D-glucopyranoside.mol2
Chi V 3 Ch
0
Dipole Mag
4.6848
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
49.201
Es Sum Ss O
11.153
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.5401
Kappa 2 Am
5.91045
Kappa 3 Am
2.44963
Num Hdonors
5
Num Chains
8
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
4.158
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-300.55
Jurs Dpsa 3
101.932
Jurs Fnsa 1
0.81041
Jurs Fnsa 2
-2.34745
Jurs Fnsa 3
-0.19469
Jurs Fpsa 1
0.18958
Jurs Fpsa 2
0.16079
Jurs Fpsa 3
0.01587
Jurs Pnsa 1
392.33
Jurs Pnsa 2
-1136.42
Jurs Pnsa 3
-94.248
Jurs Ppsa 1
91.7799
Jurs Ppsa 3
7.684
Jurs Wnsa 1
189.931
Jurs Wnsa 2
-550.152
Jurs Wnsa 3
-45.6264
Jurs Wpsa 1
44.4316
Jurs Wpsa 3
3.7199
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
2.551
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.271
Es Sum Sss Nh
0
Es Sum Ssss C
-0.462
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
5
Admet Alog P98
-0.863
Admet Ext Ppb
-16.6312
Drug Likeness
0.447
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
2
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
3.05447
Shadow Xyfrac
0.63735
Shadow Xzfrac
0.59343
Shadow Yzfrac
0.60144
Strain Energy
96.69
Es Count Ss Ch2
5
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
332.184
Molecular Sasa
489.49
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.022
Shadow Ylength
9.13145
Shadow Zlength
7.18058
Level1 Name En
dampness-resolving medicinal
Admet Bbb Level
4
Isomeric Smiles
C[C@@]12CC[C@@H]([C@]1(C)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C[C@@H]2O
Molecular Savol
418.13
Num Atom Classes
23
Num Bridge Bonds
8
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.91836
Admet Solubility
-0.259
Canonical Smiles
CC12CCC(C1(C)COC3C(C(C(C(O3)CO)O)O)O)CC2O
Minimized Energy
33.57
Molecular Weight
332.180
Molecular Volume
269.94
Molecular Weight
332.389
Num Macro Chains
0
Molecular Formula
C16H28O7
Molecular Formula
C16H28O7
Molecular Formula
C16H28O7
Num Rotatable Bonds
4
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
4
Molecular Polar Sasa
206.221
Num Bridge Head Atoms
2
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-1.513
Admet Ext Hepatotoxic
-12.3033
Admet Unknown Alog P98
0
Molecular Surface Area
340.06
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
0.421
Admet Ext Ppb Applicability#Md
10.2174
Fda Maximum Daily Dose (Fdamdd)
0.783
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.8612
Admet Ext Ppb Applicability#Mdpvalue
0.844014
Molecular Fractional Polar Surface Area
0.351
Admet Ext Hepatotoxic Applicability#Md
6.77937
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.028547
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.998371
Quantitative Estimate Of Drug Likeness（Qed）
0.447