ITCMDBv1
IngredientID 33214

Shekanin

C22H22O11

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Herb: 11Ingredient: 1Target: 8Links: 19
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33214
Core Entity Id
40111
Source Entity Count
1
Preferred Name
Shekanin
Name En
Pubchem Id
5281810
Smiles Canonical
COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O
Molecular Formula
C22H22O11
Molecular Weight
462.4070
Inchikey
CNOURESJATUGPN-UDEBZQQRSA-N
Inchi
InChI=1S/C22H22O11/c1-30-21-13(32-22-20(29)19(28)17(26)14(7-23)33-22)6-12-15(18(21)27)16(25)11(8-31-12)9-2-4-10(24)5-3-9/h2-6,8,14,17,19-20,22-24,26-29H,7H2,1H3/t14-,17-,19+,20-,22-/m1/s1
Isomeric Smiles
COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Cas Id
611-40-5
Ob Score
25.0998
Mol Logp
0.0585
Num H Donors
6
Num H Acceptors
11
Num Rotatable Bonds
5
Drug Likeness
0.3020
Polar Surface Area
175.3600
Molecular Volume
338.8800
Alogp
0.1940

Names

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

Name
Shekanin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Tectoridin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Shekanin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Shekanin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Shekanin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Shekanin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tectoridin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tectoridin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tectoridin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tectoridin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
tectoridin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4',5-Dihydro-6-methoxy-7-(o-glucoside)isoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
4',5-Dihydro-6-methoxy-7-(o-glucoside)isoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4',5-Dihydro-6-methoxy-7-(o-glucoside)isoflavone
Role
alias
Source
TCMBank
Preferred
No
Name
4-18-00-03312 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
611-40-5
Role
alias
Source
TCMBank
Preferred
No
Name
611-40-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
611-40-5
Role
alias
Source
HERB_v2
Preferred
No
Name
968X515NZH
Role
alias
Source
HERB_v2
Preferred
No
Name
968X515NZH
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-6082
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC-6082
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS025402190
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS025402190
Role
alias
Source
SymMap_v2
Preferred
No
Name
BRN 0068384
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0068384
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0068384
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10533
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:9428
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9428
Role
alias
Source
HERB_v2
Preferred
No
Name
Shekanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Shekanin
Role
alias
Source
HERB_v2
Preferred
No
Name
TECTORIDIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
TECTORIDIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Tectoridin
Role
alias
Source
TCMBank
Preferred
No
Name
Tectoridin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tectoridin
Role
alias
Source
HERB_v2
Preferred
No
Name
Tectoridin (7CI,8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Tectoridin (7CI,8CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tectoridin (7CI,8CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-968X515NZH
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-968X515NZH
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Tectoridin4',5-Dihydro-6-methoxy-7-(o-glucoside)isoflavone4-18-00-03312 (Beilstein Handbook Reference)4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone611-40-5968X515NZHAC-6082AKOS025402190BRN 0068384C10533CHEBI:9428TECTORIDIN [MI]Tectoridin (7CI,8CI)UNII-968X515NZH

Cross References

Trusted external identifiers retained for this final record.

Cas
611-40-5
Hit
C0758
Herb
HBIN043873HBIN045832
Npass
NPC205076
Tcmid
20884
Tcmsp
MOL003766
Sym Map
SMIT01638SMIT05789
Tcm Id
25008606
Pub Chem
52818106124513
Tcmbank
TCMBANKIN005947TCMBANKIN041767TCMBANKIN052671
Etcm Ingredient
Tectoridin
Itcmdb Generated
ITX-INGREDIENT-106585406CEBITX-INGREDIENT-24E93D891564

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.21076
Jx
1.59315
Jy
1.70409
Bic
0.77128
Cic
0.83362
Phi
6.69852
Sic
0.83474
Log D
-0.063
Sc 0
33
Sc 1
36
Sc 2
53
Type
Other ingredients
Alog P
0.194
Chi 0
23.8611
Chi 1
15.7605
Chi 2
14.3619
In Ch I
InChI=1S/C22H22O11/c1-30-21-13(32-22-20(29)19(28)17(26)14(7-23)33-22)6-12-15(18(21)27)16(25)11(8-31-12)9-2-4-10(24)5-3-9/h2-6,8,14,17,19-20,22-24,26-29H,7H2,1H3/t14-,17-,19+,20-,22-/m1/s1
Mol Wt
462.4070000000001
Pmi X
200.253200.256
Cas Id
611-40-5
Energy
52.752.75
Sc 3 C
14
Sc 3 P
75
Smiles
COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)Oc1(O[C@]([H])(O[C@]2([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])c([H])c(OC([H])=C(c3c([H])c([H])c(O[H])c([H])c3[H])C4=O)c4c(O[H])c1OC([H])([H])[H]
Zagreb
178
37 Flag
37
Chi 3 C
2.46753
Chi 3 P
13.2097
Chi V 0
17.2825
Chi V 1
9.88456
Chi V 2
7.47019
C Count
22
Kappa 1
26.0741
Kappa 2
10.9477
Kappa 3
5.11999
Mol Log P
0.05849999999999944
N Count
0
O Count
11
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
109.716
Chi 3 Ch
0
Dipole X
3.383873.38577
Dipole Y
3.98033.98079
Dipole Z
0.686150.6862
Iac Mean
1.52192
In Ch Ikey
CNOURESJATUGPN-UDEBZQQRSA-N
Is Chiral
0
Ob Score
25.0997849225.09978525.1
Suppress
0
Tcm Name
河岸黄檀
Chi V 3 C
0.97833
Chi V 3 P
5.43369
Es Sum D O
13.084
Es Sum T N
0
E Adj Equ
529.358
E Adj Mag
713.16
Hba Count
5
Hbd Count
6
Iac Total
83.706
Jurs Rasa
0.51652
Jurs Rncg
0.09716
Jurs Rncs
4.10197
Jurs Rpcg
0.1169
Jurs Rpcs
0.84707
Jurs Rpsa
0.48347
Jurs Sasa
627.982
Jurs Tasa
324.37
Jurs Tpsa
303.612
Num Atoms
33
Num Bonds
36
Num Rings
4
Shadow Xy
121.161121.166
Shadow Xz
66.981567.0112
Shadow Yz
32.96532.9777
Shadow Nu
3.976523.97823
Tcm Name2
HE AN HUANG TAN
V Adj Equ
382.52
V Adj Mag
444.235
Mol2 Path
/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/玉竹/Structures/tectoridin .mol2/TCM_database/2003_3d_all/8226.mol2
Reference
6, 658, 2452, 4128, 4415, 5423, 5508.
Chi V 3 Ch
0
Dipole Mag
5.269175.27077
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
59.674
Es Sum Ss O
21.608
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.6029
Kappa 2 Am
9.36542
Kappa 3 Am
4.22759
Num Hdonors
6
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.057
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.85
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.181
Es Sum Dss C
-0.445
Es Sum S Ch3
1.214
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-187.438
Jurs Dpsa 3
129.244
Jurs Fnsa 1
0.64923
Jurs Fnsa 2
-2.62955
Jurs Fnsa 3
-0.17898
Jurs Fpsa 1
0.35076
Jurs Fpsa 2
0.60175
Jurs Fpsa 3
0.02683
Jurs Pnsa 1
407.71
Jurs Pnsa 2
-1651.31
Jurs Pnsa 3
-112.394
Jurs Ppsa 1
220.272
Jurs Ppsa 3
16.85
Jurs Wnsa 1
256.034
Jurs Wnsa 2
-1036.99
Jurs Wnsa 3
-70.5815
Jurs Wpsa 1
138.327
Jurs Wpsa 3
10.5815
Num Pi Bonds
0
Tcm Name En
Riparian Rosewood*
Admet Psa 2 D
177.914
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
6
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.653
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.707
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
6
Admet Alog P98
0.194
Admet Ext Ppb
-19.4287
Drug Likeness
0.302
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
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
11
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
23
Organic Count
33
Rad Of Gyration
4.243284.24335
Shadow Xyfrac
0.65893
Shadow Xzfrac
0.6784
Shadow Yzfrac
0.71319
Strain Energy
45.3846.55
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
462.116
Molecular Sasa
633.845
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.818919.8191
Shadow Ylength
9.27769.27807
Shadow Zlength
4.981834.984
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Molecular Savol
560.587
Molecule Weight
462.409462.44
Num Atom Classes
31
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.95434
Admet Solubility
-2.983
Canonical Smiles
COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
Tectoridin611-40-54',5-Dihydro-6-methoxy-7-(o-glucoside)isoflavoneCHEBI:9428BRN 0068384Tectoridin (7CI,8CI)UNII-968X515NZH968X515NZHTECTORIDIN [MI]
Minimized Energy
6.157.37
Molecular Weight
462.120
Molecular Volume
338.88339.22
Molecular Weight
462.4462.403
Molecule Formula
C22H22O11
Num Macro Chains
0
Molecular Formula
C22H22O11
Molecular Formula
C22H22O11
Molecular Formula
C22H22O11
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
33
Num Explicit Bonds
36
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
5
Molecular Polar Sasa
280.623
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-2.181
Admet Ext Hepatotoxic
-1.90327
Admet Unknown Alog P98
0
Molecular Surface Area
426.59
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
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
175.36175.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.442
Admet Ext Ppb Applicability#Md
12.090612.0907
Fda Maximum Daily Dose (Fdamdd)
0.004
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.566
Admet Ext Ppb Applicability#Mdpvalue
0.0769970.077006
Molecular Fractional Polar Surface Area
0.411
Admet Ext Hepatotoxic Applicability#Md
9.77702
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0000066e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.141795
Quantitative Estimate Of Drug Likeness（Qed）
0.302