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Herb: 6Ingredient: 1Target: 12Links: 18
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29881
- Core Entity Id
- 36397
- Source Entity Count
- 1
- Preferred Name
- Picein
- Name En
- Pubchem Id
- 92123
- Smiles Canonical
- CC(=O)C1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O
- Molecular Formula
- C14H18O7
- Molecular Weight
- 298.2910
- Inchikey
- GOZCEKPKECLKNO-RKQHYHRCSA-N
- Inchi
- InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1
- Isomeric Smiles
- CC(=O)C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
- Cas Id
- 530-14-3
- Ob Score
- 9.4770
- Mol Logp
- -0.9321
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5300
- Polar Surface Area
- 116.4500
- Molecular Volume
- 228.4300
- Alogp
- -0.6020
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Picein
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Picein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Picein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Picein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Picein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Picein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
云杉属
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Picea spp.
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
1-(4-(beta-D-Glucopyranosyloxy)phenyl)ethan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyphenyl]ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
4-ACETYLPHENYL BETA-D-GLUCOPYRANOSIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-ACETYLPHENYL BETA-D-GLUCOPYRANOSIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Acetylphenyl-b-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Acetylphenyl-b-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
530-14-3
Role
alias
Source
HERB_v2
Preferred
No
Name
530-14-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
530-14-3
Role
alias
Source
TCMBank
Preferred
No
Name
Ameliaroside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ameliaroside
Role
alias
Source
HERB_v2
Preferred
No
Name
C10720
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 208-473-7
Role
alias
Source
TCMBank
Preferred
No
Name
L-picein
Role
alias
Source
HERB_v2
Preferred
No
Name
L-picein
Role
alias
Source
itcmdb_public
Preferred
No
Name
Piceoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Piceoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Salicinerein
Role
alias
Source
HERB_v2
Preferred
No
Name
Salicinerein
Role
alias
Source
itcmdb_public
Preferred
No
Name
Salinigrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Salinigrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Hydroxyacetophenone-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Hydroxyacetophenone-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
picein
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
云杉属Picea spp.1-(4-(beta-D-Glucopyranosyloxy)phenyl)ethan-1-one1-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone1-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]ethanone1-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyphenyl]ethanone1-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]ethanone4-ACETYLPHENYL BETA-D-GLUCOPYRANOSIDE4-Acetylphenyl-b-D-glucopyranoside530-14-3AmeliarosideC10720EINECS 208-473-7L-piceinPiceosideSalicinereinSalinigrinp-Hydroxyacetophenone-D-glucoside
Cross References
Trusted external identifiers retained for this final record.
Cas
530-14-3
Herb
HBIN039826
Npass
NPC294470
Tcmid
17273
Tcmsp
MOL002817
Sym Map
SMIT04997
Pub Chem
92123
Tcmbank
TCMBANKIN043716
Etcm Ingredient
Picein
Itcmdb Generated
ITX-INGREDIENT-B4C449C0F28D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.46328
Jx
1.98081
Jy
2.11848
Bic
0.73679
Cic
0.92903
Phi
5.04405
Sic
0.78848
Log D
-0.602
Sc 0
21
Sc 1
22
Sc 2
31
Type
Other ingredients
Alog P
-0.602
Chi 0
15.5685
Chi 1
9.93476
Chi 2
9.00198
In Ch I
InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1
Mol Wt
298.291
Pmi X
121.224
Cas Id
530-14-3
Energy
16.8
Sc 3 C
8
Sc 3 P
40
Zagreb
106
37 Flag
37
Chi 3 C
1.6148
Chi 3 P
7.746
Chi V 0
11.4169
Chi V 1
6.51912
Chi V 2
4.89569
C Count
14
Kappa 1
17.3554
Kappa 2
7.513
Kappa 3
4.05
Mol Log P
-0.9320999999999999
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
70.586
Chi 3 Ch
0
Dipole X
-3.38331
Dipole Y
-1.13807
Dipole Z
0.27635
Iac Mean
1.49019
In Ch Ikey
GOZCEKPKECLKNO-RKQHYHRCSA-N
Is Chiral
0
Ob Score
9.4779.4773959.477395402
Suppress
0
Tcm Name
云杉属
Chi V 3 C
0.66341
Chi V 3 P
3.36152
Es Sum D O
11.165
Es Sum T N
0
E Adj Equ
267.266
E Adj Mag
369.16
Hba Count
3
Hbd Count
4
Iac Total
58.1176
Jurs Rasa
0.51488
Jurs Rncg
0.14779
Jurs Rncs
6.14433
Jurs Rpcg
0.19403
Jurs Rpcs
1.17163
Jurs Rpsa
0.48511
Jurs Sasa
469.56
Jurs Tasa
241.768
Jurs Tpsa
227.793
Num Atoms
21
Num Bonds
22
Num Rings
2
Shadow Xy
80.0325
Shadow Xz
49.9502
Shadow Yz
30.5921
Shadow Nu
3.14693
Tcm Name2
Picea spp.
V Adj Equ
206.51
V Adj Mag
240.215
Mol2 Path
/TCM_database/2007_3d_all/17287.mol2
Reference
1521, 3100, 4289
Chi V 3 Ch
0
Dipole Mag
3.58026
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
38.204
Es Sum Ss O
10.6
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.028
Kappa 2 Am
6.60874
Kappa 3 Am
3.46105
Num Hdonors
4
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.166
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.833
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.089
Es Sum S Ch3
1.437
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-284.551
Jurs Dpsa 3
96.276
Jurs Fnsa 1
0.80299
Jurs Fnsa 2
-2.13819
Jurs Fnsa 3
-0.18486
Jurs Fpsa 1
0.197
Jurs Fpsa 2
0.195
Jurs Fpsa 3
0.02018
Jurs Pnsa 1
377.056
Jurs Pnsa 2
-1004.01
Jurs Pnsa 3
-86.7989
Jurs Ppsa 1
92.5045
Jurs Ppsa 3
9.47708
Jurs Wnsa 1
177.051
Jurs Wnsa 2
-471.442
Jurs Wnsa 3
-40.7573
Jurs Wpsa 1
43.4365
Jurs Wpsa 3
4.45006
Num Pi Bonds
0
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
-0.52
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.634
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
4
Admet Alog P98
-0.602
Admet Ext Ppb
-13.4714
Drug Likeness
0.53
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
1
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
18
Num Ring Bonds
12
Organic Count
21
Rad Of Gyration
3.00212
Shadow Xyfrac
0.60541
Shadow Xzfrac
0.75
Shadow Yzfrac
0.72826
Strain Energy
19.62
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
298.105
Molecular Sasa
466.404
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.4771
Shadow Ylength
9.13121
Shadow Zlength
4.60038
Admet Bbb Level
4
Isomeric Smiles
CC(=O)C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Molecular Savol
408.44
Molecule Weight
298.32
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.6602
Admet Solubility
-0.257
Canonical Smiles
CC(=O)C1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
530-14-3AmeliarosideL-piceinSalicinereinSalinigrinPiceoside4-ACETYLPHENYL BETA-D-GLUCOPYRANOSIDEp-Hydroxyacetophenone-D-glucoside4-Acetylphenyl-b-D-glucopyranoside
Minimized Energy
-2.82
Molecular Weight
298.110
Molecular Volume
228.43
Molecular Weight
298.289
Num Macro Chains
0
Molecular Formula
C14H18O7
Molecular Formula
C14H18O7
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
21
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
197.558
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-1.613
Admet Ext Hepatotoxic
-3.93725
Admet Unknown Alog P98
0
Molecular Surface Area
293.34
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
0.423
Admet Ext Ppb Applicability#Md
12.6409
Fda Maximum Daily Dose (Fdamdd)
0.003
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.1856
Admet Ext Ppb Applicability#Mdpvalue
0.017753
Molecular Fractional Polar Surface Area
0.396
Admet Ext Hepatotoxic Applicability#Md
10.4968
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000196
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.027083
Quantitative Estimate Of Drug Likeness（Qed）
0.530