ITCMDBv1
IngredientID 15601

Curculigoside

C22H26O11

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Experiment: 1Herb: 5Ingredient: 1Reference: 4Target: 12Links: 22
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15601
Core Entity Id
20510
Source Entity Count
1
Preferred Name
Curculigoside
Name En
Pubchem Id
158845
Smiles Canonical
COC1=C(C(=CC=C1)OC)C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O
Molecular Formula
C22H26O11
Molecular Weight
466.4390
Inchikey
SJJRKHVKAXVFJQ-QKYBYQKWSA-N
Inchi
InChI=1S/C22H26O11/c1-29-14-4-3-5-15(30-2)17(14)21(28)31-10-11-8-12(24)6-7-13(11)32-22-20(27)19(26)18(25)16(9-23)33-22/h3-8,16,18-20,22-27H,9-10H2,1-2H3/t16-,18-,19+,20-,22-/m1/s1
Isomeric Smiles
COC1=C(C(=CC=C1)OC)C(=O)OCC2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Cas Id
85643-19-2
Ob Score
14.8857
Mol Logp
-0.0549
Num H Donors
5
Num H Acceptors
11
Num Rotatable Bonds
8
Drug Likeness
0.3310
Polar Surface Area
164.3700
Molecular Volume
356.0300
Alogp
0.8220

Names

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

Name
Curculigoside_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Curculigoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Curculigoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Curculigoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Curculigoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Curculigoside_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Curculigoside_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Curculigoside_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Curculigoside_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
curculigoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,6-dimethoxybenzoic acid [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-benzyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-dimethoxybenzoic acid [5-hydroxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
85643-19-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
85643-19-2
Role
alias
Source
TCMBank
Preferred
No
Name
85643-19-2
Role
alias
Source
HERB_v2
Preferred
No
Name
A6S7X76UM5
Role
alias
Source
HERB_v2
Preferred
No
Name
A6S7X76UM5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Curculigoside
Role
alias
Source
TCMBank
Preferred
No
Name
Curculigoside,(S)
Role
alias
Source
HERB_v2
Preferred
No
Name
Curculigoside,(S)
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00800689
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00800689
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-A6S7X76UM5
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-A6S7X76UM5
Role
alias
Source
itcmdb_public
Preferred
No
Name
[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,6-dimethoxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,6-dimethoxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,6-dimethoxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methyl 2,6-dimethoxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Glucopyranoside, 2-(((2,6-dimethoxybenzoyl)oxy)methyl)-4-hydroxyphenyl
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Glucopyranoside, 2-(((2,6-dimethoxybenzoyl)oxy)methyl)-4-hydroxyphenyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, 2-(((2,6-dimethoxybenzoyl)oxy)methyl)-4-hydroxyphenyl
Role
alias
Source
HERB_v2
Preferred
No
Name
curculigoside A
Role
alias
Source
HERB_v2
Preferred
No
Name
curculigoside A
Role
alias
Source
itcmdb_public
Preferred
No
Name
curculigoside A_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
curculigoside A_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
curculigoside A_qt
Role
alias
Source
TCMBank
Preferred
No
Name
仙茅
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Curculigo orchioides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
仙茅;毛仙茅
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAN MAO;MAO XIAN MAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Curculigo orchioides;Common Cruculigo;Pilose Curculigo*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Curculigoside_Qt2,6-dimethoxybenzoic acid [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-benzyl] ester2,6-dimethoxybenzoic acid [5-hydroxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]methyl ester85643-19-2A6S7X76UM5Curculigoside,(S)MFCD00800689UNII-A6S7X76UM5[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,6-dimethoxybenzoate[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methyl 2,6-dimethoxybenzoatebeta-D-Glucopyranoside, 2-(((2,6-dimethoxybenzoyl)oxy)methyl)-4-hydroxyphenylcurculigoside Acurculigoside A_qt仙茅Curculigo orchioides13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal仙茅;毛仙茅XIAN MAO;MAO XIAN MAOCurculigo orchioides;Common Cruculigo;Pilose Curculigo*

Cross References

Trusted external identifiers retained for this final record.

Cas
85643-19-2
Hit
C0658
Herb
HBIN021964HBIN021969
Npass
NPC299435
Tcmid
4384
Tcmsp
MOL004126MOL004129
Sym Map
SMIT01359SMIT06096SMIT06099
Tcm Id
5370
Pub Chem
158845
Tcmbank
TCMBANKIN000682TCMBANKIN030819TCMBANKIN027629TCMBANKIN052078
Etcm Ingredient
Curculigosidecurculigoside A
Itcmdb Generated
ITX-INGREDIENT-B5AF72FB5CADITX-INGREDIENT-54819FE6B4FEITX-INGREDIENT-628625650B74ITX-INGREDIENT-3126E7BF2995

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.94546
Jx
1.69695
Jy
1.82536
Bic
0.73168
Cic
1.09892
Phi
8.61706
Sic
0.78214
Log D
0.471
Sc 0
33
Sc 1
35
Sc 2
49
Type
Other ingredients
Alog P
0.822
Chi 0
24.1206
Chi 1
15.7985
Chi 2
13.8151
In Ch I
InChI=1S/C22H26O11/c1-29-14-4-3-5-15(30-2)17(14)21(28)31-10-11-8-12(24)6-7-13(11)32-22-20(27)19(26)18(25)16(9-23)33-22/h3-8,16,18-20,22-27H,9-10H2,1-2H3/t16-,18-,19+,20-,22-/m1/s1
Mol Wt
466.4390000000001
Pmi X
583.453
Cas Id
85643-19-2
Energy
47.26
Sc 3 C
12
Sc 3 P
66
Smiles
COC1=C(C(=CC=C1)OC)C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O
Zagreb
168
37 Flag
37
Chi 3 C
2.21283
Chi 3 P
12.2204
Chi V 0
17.9506
Chi V 1
9.97451
Chi V 2
7.22081
C Count
22
Kappa 1
27.5853
Kappa 2
12.808
Kappa 3
6.61157
Mol Log P
-0.05490000000000045
N Count
0
O Count
11
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
110.943
Chi 3 Ch
0
Dipole X
-8.63459
Dipole Y
-1.55185
Dipole Z
-0.29451
Iac Mean
1.50344
In Ch Ikey
SJJRKHVKAXVFJQ-QKYBYQKWSA-N
Is Chiral
0
Ob Score
14.885725294.6894.6894725714.689473
Suppress
01
Tcm Name
仙茅
Chi V 3 C
0.86752
Chi V 3 P
5.12635
Es Sum D O
12.737
Es Sum T N
0
E Adj Equ
492.669
E Adj Mag
648.242
Hba Count
6
Hbd Count
5
Iac Total
88.7033
Jurs Rasa
0.58751
Jurs Rncg
0.09757
Jurs Rncs
3.40835
Jurs Rpcg
0.17995
Jurs Rpcs
1.52127
Jurs Rpsa
0.41248
Jurs Sasa
613.774
Jurs Tasa
360.599
Jurs Tpsa
253.175
Num Atoms
33
Num Bonds
35
Num Rings
3
Shadow Xy
126.104
Shadow Xz
53.7745
Shadow Yz
46.8593
Shadow Nu
3.58393
Tcm Name2
XIAN MAO;MAO XIAN MAO
V Adj Equ
374.836
V Adj Mag
429.05
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/仙茅/Struture/curculigoside A.mol2
Reference
1031, 1146, 4499, 5095, 5508,10, 311, 146
Chi V 3 Ch
0
Dipole Mag
8.77786
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
49.283
Es Sum Ss O
26.736
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
25.3352
Kappa 2 Am
11.224
Kappa 3 Am
5.62031
Num Hdonors
5
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.724
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.698
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.758
Es Sum S Ch3
2.792
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-165.984
Jurs Dpsa 3
112.629
Jurs Fnsa 1
0.63521
Jurs Fnsa 2
-2.56194
Jurs Fnsa 3
-0.153
Jurs Fpsa 1
0.36478
Jurs Fpsa 2
0.60475
Jurs Fpsa 3
0.03051
Jurs Pnsa 1
389.879
Jurs Pnsa 2
-1572.45
Jurs Pnsa 3
-93.9025
Jurs Ppsa 1
223.895
Jurs Ppsa 3
18.7266
Jurs Wnsa 1
239.298
Jurs Wnsa 2
-965.128
Jurs Wnsa 3
-57.6349
Jurs Wpsa 1
137.421
Jurs Wpsa 3
11.4939
Num Pi Bonds
0
Tcm Name En
Curculigo orchioides
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Admet Psa 2 D
166.028
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
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.966
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.416
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
5
Admet Alog P98
0.822
Admet Ext Ppb
-16.9099
Drug Likeness
0.331
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
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
11
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
18
Organic Count
33
Rad Of Gyration
3.8412
Shadow Xyfrac
0.55266
Shadow Xzfrac
0.71503
Shadow Yzfrac
0.73602
Strain Energy
45.21
Es Count Ss Ch2
2
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
466.148
Molecular Sasa
669.004
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.4174
Shadow Ylength
13.8982
Shadow Zlength
4.58083
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C(=CC=C1)OC)C(=O)OCC2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Molecular Savol
586.881
Molecule Weight
304.32466.48
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.51403
Admet Solubility
-2.726
Canonical Smiles
COC1=C(C(=CC=C1)OC)C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O
Herb Alias Names
85643-19-2curculigoside AA6S7X76UM5[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,6-dimethoxybenzoatebeta-D-Glucopyranoside, 2-(((2,6-dimethoxybenzoyl)oxy)methyl)-4-hydroxyphenylbeta-D-Glucopyranoside, 2-[[(2,6-dimethoxybenzoyl)oxy]methyl]-4-hydroxyphenylCurculigoside,(S)MFCD00800689UNII-A6S7X76UM5
Minimized Energy
2.05
Molecular Weight
466.150
Molecular Volume
356.03
Molecular Weight
466.44
Molecule Formula
C22H26O11
Num Macro Chains
0
Molecular Formula
C22H26O11
Molecular Formula
C22H26O11
Molecular Formula
C22H26O11
Num Rotatable Bonds
8
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
33
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1359.0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
9
Molecular Polar Sasa
251.152
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-2.662
Admet Ext Hepatotoxic
-8.67368
Admet Unknown Alog P98
0
Molecular Surface Area
458.15
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
164.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.375
Admet Ext Ppb Applicability#Md
14.3934
Fda Maximum Daily Dose (Fdamdd)
0.003
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
19.8911
Admet Ext Ppb Applicability#Mdpvalue
1.6e-05
Molecular Fractional Polar Surface Area
0.358
Admet Ext Hepatotoxic Applicability#Md
12.5998
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
1.2e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.331