ITCMDBv1
IngredientID 16308

Deacetylasperulosidic acid

C16H22O11

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Herb: 10Ingredient: 1Target: 7Links: 17
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16308
Core Entity Id
21297
Source Entity Count
1
Preferred Name
Deacetylasperulosidic acid
Name En
Pubchem Id
12315348
Smiles Canonical
O=C(O)C1=CO[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=C[C@@H](O)[C@H]12
Molecular Formula
C16H22O11
Molecular Weight
390.3410
Inchikey
ZVXWFPTVHBWJOU-UHFFFAOYSA-N
Inchi
InChI=1S/C16H22O11/c17-2-5-1-7(19)10-6(14(23)24)4-25-15(9(5)10)27-16-13(22)12(21)11(20)8(3-18)26-16/h1,4,7-13,15-22H,2-3H2,(H,23,24)
Isomeric Smiles
C1=C(C2C(C1O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO
Cas Id
14259-55-3
Ob Score
16.9040
Mol Logp
-3.3467
Num H Donors
7
Num H Acceptors
10
Num Rotatable Bonds
5
Drug Likeness
0.2330
Polar Surface Area
186.3600
Molecular Volume
289.4900
Alogp
-3.3260

Names

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

Name
Deacetyl Asperulosidic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Deacetylasperulosidic Acid _Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Desacetyl Asperulosidic Acid_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Deacetyl Asperulosidic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Deacetyl asperulosidic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Deacetylasperulosidic Acid _Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Deacetylasperulosidic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Deacetylasperulosidic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Deacetylasperulosidic acid _qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Deacetylasperulosidic acid _qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Desacetyl Asperulosidic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Desacetyl Asperulosidic Acid_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Desacetyl asperulosidic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Desacetyl asperulosidic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Desacetyl asperulosidic acid_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Desacetyl asperulosidic acid_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
deacetylasperulosidic acid _qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
deacetylasperulosidic,acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
desacetyl asperulosidic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
desacetyl asperulosidic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
desacetyl asperulosidic acid_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
海巴戟;交让木;斜基粗叶木;长尾粗叶木;栀子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
白花蛇舌草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI BA JI; JIAO RANG MU; XIE JI CU YE MU; CHANG WEI CU YE MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indianmulberry; Macropodous Daphniphyllum ; Wallich Lasianthus;
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Oldenlandia diffusa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,4aS,5S,7aS)-1-(b-D-Glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-4-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4aS,5S,7aS)-1-(b-D-Glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-4-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
00399V6E44
Role
alias
Source
itcmdb_public
Preferred
No
Name
00399V6E44
Role
alias
Source
HERB_v2
Preferred
No
Name
10-Deacetylasperulosidic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-Deacetylasperulosidic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
14259-55-3
Role
alias
Source
HERB_v2
Preferred
No
Name
14259-55-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Deacetyl asperulosidic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Deacetyl asperulosidic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Desacetyl-asperulosidic-acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Desacetylasperulosidic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-00399V6E44
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-00399V6E44
Role
alias
Source
HERB_v2
Preferred
No
Name
deacetyl asperulosidic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
deacetyl asperulosidic acid methyl ester_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
deacetyl asperulosidic acid methyl ester_qt
Role
alias
Source
TCMBank
Preferred
No
Name
deacetyl asperulosidic acid methyl ester_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
deacetylasperulosidic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Deacetyl Asperulosidic AcidDeacetylasperulosidic Acid _QtDesacetyl Asperulosidic Acid_QtDesacetyl Asperulosidic Aciddeacetylasperulosidic,acid海巴戟;交让木;斜基粗叶木;长尾粗叶木;栀子白花蛇舌草HAI BA JI; JIAO RANG MU; XIE JI CU YE MU; CHANG WEI CU YE MUIndianmulberry; Macropodous Daphniphyllum ; Wallich Lasianthus;Oldenlandia diffusa(1S,4aS,5S,7aS)-1-(b-D-Glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-4-carboxylic acid(1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid00399V6E4410-Deacetylasperulosidic acid14259-55-3Desacetyl-asperulosidic-acidDesacetylasperulosidic acidUNII-00399V6E44deacetyl asperulosidic acid methyl esterdeacetyl asperulosidic acid methyl ester_qt2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
14259-55-3
Herb
HBIN022845HBIN022847HBIN023429HBIN023430
Tcmid
26037325854715
Tcmsp
MOL001664MOL001665MOL009547MOL009548
Sym Map
SMIT01079SMIT01083SMIT04042SMIT10665SMIT23312
Tcm Id
223295138
Pub Chem
123153481231534912315350
Tcmbank
TCMBANKIN018203TCMBANKIN028754TCMBANKIN042623TCMBANKIN053604TCMBANKIN058092
Etcm Ingredient
Deacetyl asperulosidic acidDeacetylasperulosidicaciddeacetylasperulosidic aciddeacetylasperulosidic,aciddesacetyl asperulosidic acid
Itcmdb Generated
ITX-INGREDIENT-0569C73BE2A4ITX-INGREDIENT-0CCA7F0571A6ITX-INGREDIENT-40173D89CEF7ITX-INGREDIENT-4E22509EDC57ITX-INGREDIENT-574A5EF9BB70ITX-INGREDIENT-B53017765C56ITX-INGREDIENT-C36AA290995AITX-INGREDIENT-E05EB19700E8

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.66193
Jx
1.73204
Jy
1.87098
Bic
0.73238
Cic
1.09295
Phi
6.07613
Sic
0.77014
Log D
-4.779
Sc 0
27
Sc 1
29
Sc 2
43
Type
Blood ingredientsOther ingredients
Alog P
-3.326
Chi 0
19.8779
Chi 1
12.7941
Chi 2
11.7585
In Ch I
InChI=1S/C16H22O11/c17-2-5-1-7(19)10-6(14(23)24)4-25-15(9(5)10)27-16-13(22)12(21)11(20)8(3-18)26-16/h1,4,7-13,15-22H,2-3H2,(H,23,24)InChI=1S/C16H22O11/c17-2-5-1-7(19)10-6(14(23)24)4-25-15(9(5)10)27-16-13(22)12(21)11(20)8(3-18)26-16/h1,4,7-13,15-22H,2-3H2,(H,23,24)/t7-,8+,9+,10-,11+,12-,13+,15-,16-/m0/s1
Mol Wt
390.3410000000001
Pmi X
250.386283.265
Cas Id
14259-55-3
Energy
28.9247.77
Sc 3 C
12
Sc 3 P
61
Smiles
C1([H])=C(C([H])([H])O[H])[C@]2([H])[C@@]([H])(C(C(O[H])=O)=C([H])O[C@]2([H])O[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]1([H])O[H]C1=C(C2C(C1O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO[C@@]12([H])[C@@]([H])(C(C([H])([H])O[H])=C([H])[C@]1([H])O[H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)OC([H])=C2C(=O)O[H]
Zagreb
144
37 Flag
37
Chi 3 C
2.17135
Chi 3 P
10.4918
Chi V 0
14.0285
Chi V 1
8.34036
Chi V 2
6.65803
C Count
16
Kappa 1
21.7027
Kappa 2
8.78853
Kappa 3
4.02472
Mol Log P
-3.346699999999998
N Count
0
O Count
11
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
84.906
Chi 3 Ch
0
Dipole X
0.119224.51723
Dipole Y
1.82884.09471
Dipole Z
-1.686691.29395
Iac Mean
1.52978
In Ch Ikey
ZVXWFPTVHBWJOU-UHFFFAOYSA-NZVXWFPTVHBWJOU-YYFGDFGFSA-N
Is Chiral
0
Ob Score
16.90416.9044093216.904409;3.4236313.4236313933.42430.29430.294235730.29423632.48732.48702932.48702929
Suppress
0
Tcm Name
海巴戟;交让木;斜基粗叶木;长尾粗叶木;栀子白花蛇舌草
Chi V 3 C
0.99087
Chi V 3 P
5.0955
Es Sum D O
11.408
Es Sum T N
0
E Adj Equ
400.414
E Adj Mag
552.659
Hba Count
4
Hbd Count
6
Iac Total
74.9595
Jurs Rasa
0.327220.34499
Jurs Rncg
0.09843
Jurs Rncs
3.923624.28223
Jurs Rpcg
0.18964
Jurs Rpcs
1.557322.01535
Jurs Rpsa
0.6550.67277
Jurs Sasa
533.466538.081
Jurs Tasa
176.073184.043
Jurs Tpsa
349.423362.008
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
89.412399.6089
Shadow Xz
48.536757.8504
Shadow Yz
40.32443.282
Shadow Nu
1.932592.82778
Tcm Name2
HAI BA JI; JIAO RANG MU; XIE JI CU YE MU; CHANG WEI CU YE MU
V Adj Equ
292.06
V Adj Mag
339.763
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/白花蛇舌草/Structure/deacetylasperulosidic acid.mol2/TCM_database/2003_3d_all/1947.mol2
Reference
661, 1605, 4238, 4542
Chi V 3 Ch
0
Dipole Mag
4.295955.15702
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
68.008
Es Sum Ss O
16.101
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.4834
Kappa 2 Am
8.0092
Kappa 3 Am
3.58808
Num Hdonors
7
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
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
2.222
Es Sum Dss C
-1.225
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-198.228-213.47
Jurs Dpsa 3
141.994146.479
Jurs Fnsa 1
0.685790.69836
Jurs Fnsa 2
-2.74172-2.79197
Jurs Fnsa 3
-0.23455-0.24253
Jurs Fpsa 1
0.301630.3142
Jurs Fpsa 2
0.458670.47778
Jurs Fpsa 3
0.029690.03162
Jurs Pnsa 1
365.847375.775
Jurs Pnsa 2
-1462.61-1502.3
Jurs Pnsa 3
-125.124-130.499
Jurs Ppsa 1
162.306167.619
Jurs Ppsa 3
15.980216.87
Jurs Wnsa 1
195.167202.198
Jurs Wnsa 2
-780.254-808.362
Jurs Wnsa 3
-66.7493-70.2188
Jurs Wpsa 1
87.333689.4192
Jurs Wpsa 3
8.598638.99958
Num Pi Bonds
0
Tcm Name En
Indianmulberry; Macropodous Daphniphyllum ; Wallich Lasianthus;Oldenlandia diffusa
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
189.799
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
7
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-1.13
Es Sum Ss Nh2
0
Es Sum Sss Ch
-11.886
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
7
Admet Alog P98
-3.326
Admet Ext Ppb
-19.7494
Drug Likeness
0.233
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
2
Es Count Dss C
3
Es Count S Ch3
0
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
10
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
16
Organic Count
27
Rad Of Gyration
2.984343.03825
Shadow Xyfrac
0.635080.66413
Shadow Xzfrac
0.585310.70742
Shadow Yzfrac
0.621310.72701
Strain Energy
11.7424.2
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
9
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
390.116
Molecular Sasa
532.496
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.820613.9289
Shadow Ylength
11.26029.74112
Shadow Zlength
4.925737.15132
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=C(C2C(C1O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)COC1=C([C@@H]2[C@H]([C@H]1O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO
Molecular Savol
465.576
Molecule Weight
228.22390.38
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.28158
Admet Solubility
-0.096
Canonical Smiles
C1=C(C2C(C1O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO
Herb Alias Names
14259-55-3Desacetylasperulosidic acid10-Deacetylasperulosidic acid(1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid00399V6E44UNII-00399V6E44Deacetyl asperulosidic acidDesacetyl-asperulosidic-acid(1S,4aS,5S,7aS)-1-(b-D-Glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-4-carboxylic acid
Minimized Energy
17.1823.57
Molecular Weight
390.120
Molecular Volume
289.49290.86
Molecular Weight
390.339390.34
Molecule Formula
C10H18O2C16H22O11
Num Macro Chains
0
Molecular Formula
C16H22O11
Molecular Formula
C16H22O11
Molecular Formula
C16H22O11
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
27
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
310.094
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-0.49
Admet Ext Hepatotoxic
-9.03957
Admet Unknown Alog P98
0
Molecular Surface Area
355.17
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
186.36186.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.582
Admet Ext Ppb Applicability#Md
13.501513.5017
Fda Maximum Daily Dose (Fdamdd)
0.0050.0070.028
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.3491
Admet Ext Ppb Applicability#Mdpvalue
0.000874
Molecular Fractional Polar Surface Area
0.524
Admet Ext Hepatotoxic Applicability#Md
13.0112
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0000022e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.233