ITCMDBv1
IngredientID 32984

Secoxyloganin

C17H24O11

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 2Ingredient: 1Target: 2Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32984
Core Entity Id
39855
Source Entity Count
1
Preferred Name
Secoxyloganin
Name En
Pubchem Id
162868
Smiles Canonical
COC(=O)C1=COC(C(C1CC(=O)O)C=C)OC2C(C(C(C(O2)CO)O)O)O
Molecular Formula
C17H24O11
Molecular Weight
404.3680
Inchikey
MQLSOVRLZHTATK-PEYNGXJCSA-N
Inchi
InChI=1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6-8,10,12-14,16-18,21-23H,1,4-5H2,2H3,(H,19,20)/t7-,8+,10-,12-,13+,14-,16+,17+/m1/s1
Isomeric Smiles
COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC(=O)O)C=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Cas Id
58822-47-2
Ob Score
3.7926
Mol Logp
-1.8908
Num H Donors
5
Num H Acceptors
10
Num Rotatable Bonds
7
Drug Likeness
0.2370
Polar Surface Area
162.9700
Molecular Volume
314.5300
Alogp
-1.0610

Names

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

Name
Secoxyloganin_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Secoxyloganin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Secoxyloganin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Secoxyloganin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Secoxyloganin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Secoxyloganin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Secoxyloganin_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Secoxyloganin_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Secoxyloganin_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
secoxyloganin_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
集字木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JI ZI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Racemose Adina
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S-(2alpha,3beta,4beta))-3-Ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-((2S,3R,4S)-5-(Methoxycarbonyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3-vinyl-3,4-dihydro-2H-pyran-4-yl)acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-((2S,3R,4S)-5-(Methoxycarbonyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3-vinyl-3,4-dihydro-2H-pyran-4-yl)acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(2S,3R,4S)-5-carbomethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-3-vinyl-3,4-dihydro-2H-pyran-4-yl]acetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(2S,3R,4S)-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-vinyl-3,4-dihydro-2H-pyran-4-yl]acetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(2S,3R,4S)-5-methoxycarbonyl-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-3-vinyl-3,4-dihydro-2H-pyran-4-yl]acetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2H-Pyran-4-acetic acid, 3-ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, (2S-(2alpha,3beta,4beta))-
Role
alias
Source
TCMBank
Preferred
No
Name
58822-47-2
Role
alias
Source
TCMBank
Preferred
No
Name
58822-47-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
58822-47-2
Role
alias
Source
HERB_v2
Preferred
No
Name
65J8K23L9L
Role
alias
Source
HERB_v2
Preferred
No
Name
65J8K23L9L
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132712
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132712
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_000724
Role
alias
Source
TCMBank
Preferred
No
Name
SECOLOGANOSIDE 11-METHYL ESTER
Role
alias
Source
HERB_v2
Preferred
No
Name
SECOLOGANOSIDE 11-METHYL ESTER
Role
alias
Source
itcmdb_public
Preferred
No
Name
Secoxy-loganin
Role
alias
Source
HERB_v2
Preferred
No
Name
Secoxy-loganin
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-65J8K23L9L
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-65J8K23L9L
Role
alias
Source
itcmdb_public
Preferred
No
Name
secoxyloganin
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Secoxyloganin_Qt集字木JI ZI MURacemose Adina(2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetic acid(2S-(2alpha,3beta,4beta))-3-Ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetic acid2-((2S,3R,4S)-5-(Methoxycarbonyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3-vinyl-3,4-dihydro-2H-pyran-4-yl)acetic acid2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethanoic acid2-[(2S,3R,4S)-5-carbomethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-3-vinyl-3,4-dihydro-2H-pyran-4-yl]acetic acid2-[(2S,3R,4S)-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-vinyl-3,4-dihydro-2H-pyran-4-yl]acetic acid2-[(2S,3R,4S)-5-methoxycarbonyl-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-3-vinyl-3,4-dihydro-2H-pyran-4-yl]acetic acid2H-Pyran-4-acetic acid, 3-ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, (2S-(2alpha,3beta,4beta))-58822-47-265J8K23L9LCHEBI:132712MEGxp0_000724SECOLOGANOSIDE 11-METHYL ESTERSecoxy-loganinUNII-65J8K23L9L

Cross References

Trusted external identifiers retained for this final record.

Cas
58822-47-2
Herb
HBIN043591HBIN043592
Npass
NPC232954
Tcmid
19621
Tcmsp
MOL003022MOL003023
Sym Map
SMIT05166SMIT05167
Pub Chem
162868
Tcmbank
TCMBANKIN023218TCMBANKIN042733
Etcm Ingredient
Secoxyloganin
Itcmdb Generated
ITX-INGREDIENT-5DC24A3FFA71

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.98522
Jx
2.13152
Jy
2.28175
Bic
0.79003
Cic
0.82212
Phi
7.98327
Sic
0.82898
Log D
-2.527
Sc 0
28
Sc 1
29
Sc 2
41
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
-1.061
Chi 0
21.0077
Chi 1
13.2428
Chi 2
11.7295
In Ch I
InChI=1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6-8,10,12-14,16-18,21-23H,1,4-5H2,2H3,(H,19,20)/t7-,8+,10-,12-,13+,14-,16+,17+/m1/s1
Mol Wt
404.3680000000001
Pmi X
278.022
Cas Id
58822-47-2
Energy
25.17
Sc 3 C
11
Sc 3 P
55
Zagreb
140
37 Flag
37
Chi 3 C
2.12954
Chi 3 P
10.0472
Chi V 0
15.3792
Chi V 1
8.83333
Chi V 2
6.77596
C Count
18
Kappa 1
24.2711
Kappa 2
10.8578
Kappa 3
5.58677
Mol Log P
-1.890799999999998
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
93.504
Chi 3 Ch
0
Dipole X
6.24818
Dipole Y
-5.64009
Dipole Z
-0.13257
Iac Mean
1.48656
In Ch Ikey
MQLSOVRLZHTATK-PEYNGXJCSA-N
Is Chiral
0
Ob Score
3.7925909123.7925913.79334.7968555334.79685634.797
Suppress
0
Tcm Name
集字木
Chi V 3 C
0.92471
Chi V 3 P
5.10862
Es Sum D O
23.305
Es Sum T N
0
E Adj Equ
387.726
E Adj Mag
521.319
Hba Count
5
Hbd Count
4
Iac Total
80.2746
Jurs Rasa
0.46119
Jurs Rncg
0.10685
Jurs Rncs
5.35802
Jurs Rpcg
0.19515
Jurs Rpcs
1.46121
Jurs Rpsa
0.5388
Jurs Sasa
586.02
Jurs Tasa
270.268
Jurs Tpsa
315.752
Num Atoms
28
Num Bonds
29
Num Rings
2
Shadow Xy
102.55
Shadow Xz
56.73
Shadow Yz
40.9838
Shadow Nu
2.47242
Tcm Name2
JI ZI MU
V Adj Equ
298.392
V Adj Mag
339.763
Mol2 Path
/TCM_database/2007_3d_all/19636.mol2
Reference
660, 3439, 4723
Chi V 3 Ch
0
Dipole Mag
8.41831
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
48.396
Es Sum Ss O
15.822
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.7856
Kappa 2 Am
9.8102
Kappa 3 Am
4.92824
Num Hdonors
5
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
3.697
Es Sum Dds N
0
Es Sum Ds Ch
2.964
Es Sum Dss C
-1.576
Es Sum S Ch3
1.194
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-207.79
Jurs Dpsa 3
128.864
Jurs Fnsa 1
0.67728
Jurs Fnsa 2
-2.49454
Jurs Fnsa 3
-0.19373
Jurs Fpsa 1
0.32271
Jurs Fpsa 2
0.47669
Jurs Fpsa 3
0.02616
Jurs Pnsa 1
396.905
Jurs Pnsa 2
-1461.84
Jurs Pnsa 3
-113.529
Jurs Ppsa 1
189.115
Jurs Ppsa 3
15.3352
Jurs Wnsa 1
232.594
Jurs Wnsa 2
-856.67
Jurs Wnsa 3
-66.5302
Jurs Wpsa 1
110.825
Jurs Wpsa 3
8.98676
Num Pi Bonds
0
Tcm Name En
Racemose Adina
Admet Psa 2 D
165.469
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.799
Es Sum Ss Nh2
0
Es Sum Sss Ch
-9.34
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
5
Admet Alog P98
-1.061
Admet Ext Ppb
-18.3205
Drug Likeness
0.237
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
3
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
10
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
12
Organic Count
28
Rad Of Gyration
3.20024
Shadow Xyfrac
0.66548
Shadow Xzfrac
0.61502
Shadow Yzfrac
0.65756
Strain Energy
12.98
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
8
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
402.153
Molecular Sasa
583.179
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.1016
Shadow Ylength
10.2041
Shadow Zlength
6.10798
Admet Bbb Level
4
Isomeric Smiles
COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC(=O)O)C=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Molecular Savol
508.312
Molecule Weight
242.25404.41
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.03353
Admet Solubility
-0.823
Canonical Smiles
COC(=O)C1=COC(C(C1CC(=O)O)C=C)OC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
58822-47-2Secoxy-loganin65J8K23L9LUNII-65J8K23L9L2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acidCHEBI:132712SECOLOGANOSIDE 11-METHYL ESTER(2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetic acid2-((2S,3R,4S)-5-(Methoxycarbonyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3-vinyl-3,4-dihydro-2H-pyran-4-yl)acetic acid
Minimized Energy
12.19
Molecular Weight
404.130
Molecular Volume
314.53
Molecular Weight
404.37
Molecule Formula
C17H24O11
Num Macro Chains
0
Molecular Formula
C17H24O11
Molecular Formula
C17H24O11
Molecular Formula
C17H24O11
Num Rotatable Bonds
7
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
28
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
8
Molecular Polar Sasa
265.93
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-2.027
Admet Ext Hepatotoxic
-15.7575
Admet Unknown Alog P98
0
Molecular Surface Area
397.82
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
162.97
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.455
Admet Ext Ppb Applicability#Md
13.6602
Fda Maximum Daily Dose (Fdamdd)
0.107
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.8439
Admet Ext Ppb Applicability#Mdpvalue
0.000458
Molecular Fractional Polar Surface Area
0.409
Admet Ext Hepatotoxic Applicability#Md
13.3801
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.237