ITCMDBv1
IngredientID 12600

Betulalbuside a

C16H28O7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12600
Core Entity Id
17175
Source Entity Count
1
Preferred Name
Betulalbuside a
Name En
Pubchem Id
14484636
Smiles Canonical
CC(=CCCC(C)(C=C)O)COC1C(C(C(C(O1)CO)O)O)O
Molecular Formula
C16H28O7
Molecular Weight
332.3930
Inchikey
WEHZDNHJZBEGME-GTQRNPCRSA-N
Inchi
InChI=1S/C16H28O7/c1-4-16(3,21)7-5-6-10(2)9-22-15-14(20)13(19)12(18)11(8-17)23-15/h4,6,11-15,17-21H,1,5,7-9H2,2-3H3/b10-6+/t11-,12-,13+,14-,15-,16?/m1/s1
Isomeric Smiles
C/C(=C\CCC(C)(C=C)O)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Cas Id
Ob Score
Mol Logp
-0.5336
Num H Donors
5
Num H Acceptors
7
Num Rotatable Bonds
8
Drug Likeness
0.3790
Polar Surface Area
119.6100
Molecular Volume
278.8500
Alogp
-0.1030

Names

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

Name
Betulalbuside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Betulalbuside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Betulalbuside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
betulalbuside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
白桦
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Betula alba
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-(((E)-6-Hydroxy-2,6-dimethylocta-2,7-dien-1-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-(((E)-6-Hydroxy-2,6-dimethylocta-2,7-dien-1-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
-D-Glucopyranoside, (2E,6R)-6-hydroxy-2,6-dimethyl-2,7-octadienyl
Role
alias
Source
HERB_v2
Preferred
No
Name
-D-Glucopyranoside, (2E,6R)-6-hydroxy-2,6-dimethyl-2,7-octadienyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
64776-96-1
Role
alias
Source
HERB_v2
Preferred
No
Name
64776-96-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174515
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174515
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8917
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8917
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

白桦Betula alba(2R,3R,4S,5S,6R)-2-(((E)-6-Hydroxy-2,6-dimethylocta-2,7-dien-1-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol(2R,3R,4S,5S,6R)-2-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol-D-Glucopyranoside, (2E,6R)-6-hydroxy-2,6-dimethyl-2,7-octadienyl64776-96-1CHEBI:174515FS-8917

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN018371
Tcmid
2329
Pub Chem
1448463672970728
Tcmbank
TCMBANKIN046817
Etcm Ingredient
betulalbuside A
Itcmdb Generated
ITX-INGREDIENT-783511DD6AFE

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.64249
Jx
2.35792
Jy
2.51658
Bic
0.78436
Cic
0.88107
Phi
7.82204
Sic
0.80522
Log D
-0.103
Sc 0
23
Sc 1
23
Sc 2
32
Alog P
-0.103
Chi 0
17.621
Chi 1
10.7135
Chi 2
9.83397
In Ch I
InChI=1S/C16H28O7/c1-4-16(3,21)7-5-6-10(2)9-22-15-14(20)13(19)12(18)11(8-17)23-15/h4,6,11-15,17-21H,1,5,7-9H2,2-3H3/b10-6+/t11-,12-,13+,14-,15-,16?/m1/s1
Mol Wt
332.3930000000001
Pmi X
125.098
Energy
1.56
Sc 3 C
10
Sc 3 P
37
Zagreb
110
37 Flag
37
Chi 3 C
2.40646
Chi 3 P
7.81354
Chi V 0
13.6295
Chi V 1
7.65274
Chi V 2
6.15872
C Count
16
Kappa 1
21.0435
Kappa 2
9.4746
Kappa 3
6.42804
Mol Log P
-0.5335999999999999
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
84.393
Chi 3 Ch
0
Dipole X
-1.7076
Dipole Y
7.92821
Dipole Z
1.24634
Iac Mean
1.39286
In Ch Ikey
WEHZDNHJZBEGME-GTQRNPCRSA-N
Is Chiral
0
Tcm Name
白桦
Chi V 3 C
1.19672
Chi V 3 P
3.90674
Es Sum D O
0
Es Sum T N
0
E Adj Equ
281.523
E Adj Mag
384
Hba Count
2
Hbd Count
4
Iac Total
71.0363
Jurs Rasa
0.60471
Jurs Rncg
0.12923
Jurs Rncs
6.45296
Jurs Rpcg
0.21213
Jurs Rpcs
1.63952
Jurs Rpsa
0.39528
Jurs Sasa
564.355
Jurs Tasa
341.277
Jurs Tpsa
223.078
Num Atoms
23
Num Bonds
23
Num Rings
1
Shadow Xy
89.3152
Shadow Xz
63.5564
Shadow Yz
34.5756
Shadow Nu
3.01247
Tcm Name2
Betula alba
V Adj Equ
225.475
V Adj Mag
254.084
Mol2 Path
/TCM_database/2007_3d_all/02329.mol2
Reference
2583
Chi V 3 Ch
0
Dipole Mag
8.20523
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
48.095
Es Sum Ss O
10.655
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.245
Kappa 2 Am
8.88647
Kappa 3 Am
5.96377
Num Hdonors
5
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
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
3.56
Es Sum Dds N
0
Es Sum Ds Ch
3.377
Es Sum Dss C
0.862
Es Sum S Ch3
3.5
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-366.303
Jurs Dpsa 3
109.473
Jurs Fnsa 1
0.82453
Jurs Fnsa 2
-2.51054
Jurs Fnsa 3
-0.1767
Jurs Fpsa 1
0.17546
Jurs Fpsa 2
0.15435
Jurs Fpsa 3
0.01728
Jurs Pnsa 1
465.329
Jurs Pnsa 2
-1416.83
Jurs Pnsa 3
-99.7196
Jurs Ppsa 1
99.0257
Jurs Ppsa 3
9.75369
Jurs Wnsa 1
262.611
Jurs Wnsa 2
-799.597
Jurs Wnsa 3
-56.2772
Jurs Wpsa 1
55.8856
Jurs Wpsa 3
5.50454
Num Pi Bonds
0
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
0.811
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.359
Es Sum Sss Nh
0
Es Sum Ssss C
-0.922
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
5
Admet Alog P98
-0.103
Admet Ext Ppb
-17.1361
Drug Likeness
0.379
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
1
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
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
6
Organic Count
23
Rad Of Gyration
3.75673
Shadow Xyfrac
0.55256
Shadow Xzfrac
0.64835
Shadow Yzfrac
0.64439
Strain Energy
4.31
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
332.184
Molecular Sasa
537.295
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.1844
Shadow Ylength
9.40601
Shadow Zlength
5.70441
Admet Bbb Level
4
Isomeric Smiles
C/C(=C\CCC(C)(C=C)O)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Molecular Savol
462.531
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.55758
Admet Solubility
-0.022
Canonical Smiles
CC(=CCCC(C)(C=C)O)COC1C(C(C(C(O1)CO)O)O)O
Herb Alias Names
64776-96-1CHEBI:174515FS-8917-D-Glucopyranoside, (2E,6R)-6-hydroxy-2,6-dimethyl-2,7-octadienyl(2R,3R,4S,5S,6R)-2-(((E)-6-Hydroxy-2,6-dimethylocta-2,7-dien-1-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol(2R,3R,4S,5S,6R)-2-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Minimized Energy
-2.75
Molecular Weight
332.180
Molecular Volume
278.85
Molecular Weight
332.39 g/mol
Num Macro Chains
0
Molecular Formula
C16H28O7
Molecular Formula
C16H28O7
Num Rotatable Bonds
8
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
23
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
8
Molecular Polar Sasa
206.221
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.089
Admet Ext Hepatotoxic
-14.7744
Admet Unknown Alog P98
0
Molecular Surface Area
367.17
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
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
0.383
Admet Ext Ppb Applicability#Md
14.2662
Fda Maximum Daily Dose (Fdamdd)
0.004
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.5276
Admet Ext Ppb Applicability#Mdpvalue
3e-05
Molecular Fractional Polar Surface Area
0.325
Admet Ext Hepatotoxic Applicability#Md
10.6859
Admet Ext Cyp2 D6 Applicability#Mdpvalue
8.5e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.016034
Quantitative Estimate Of Drug Likeness（Qed）
0.379