ITCMDBv1
IngredientID 32355

Sakakin

C13H18O7

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32355
Core Entity Id
39155
Source Entity Count
1
Preferred Name
Sakakin
Name En
Pubchem Id
12315192
Smiles Canonical
CC1=CC(=CC(=C1)OC2C(C(C(C(O2)CO)O)O)O)O
Molecular Formula
C13H18O7
Molecular Weight
286.2800
Inchikey
YTXIGTCAQNODGD-HENWMNBSSA-N
Inchi
InChI=1S/C13H18O7/c1-6-2-7(15)4-8(3-6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1
Isomeric Smiles
CC1=CC(=CC(=C1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Cas Id
21082-33-7
Ob Score
18.3020
Mol Logp
-1.1207
Num H Donors
5
Num H Acceptors
7
Num Rotatable Bonds
3
Drug Likeness
0.4770
Polar Surface Area
119.6100
Molecular Volume
222.9400
Alogp
-0.0980

Names

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

Name
Orcinol Glucoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Orcinol Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Orcinol glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Orcinol glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sakakin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sakakin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
orcinol glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
orcinol glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
sakakin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
羊蹄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Rumex nepalensis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YANG TI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-hydroxy-5-methylphenoxy)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-hydroxy-5-methylphenoxy)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-methylphenoxy)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-methylphenoxy)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4S,5S,6R)-2-(3-Hydroxy-5-methylphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4S,5S,6R)-2-(3-Hydroxy-5-methylphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
21082-33-7
Role
alias
Source
HERB_v2
Preferred
No
Name
21082-33-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-5-methylphenyl D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-5-methylphenyl D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:182737
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:182737
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2425246
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2425246
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40743247
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40743247
Role
alias
Source
HERB_v2
Preferred
No
Name
ORCINOLGLUCOSIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Orcinol glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Orcinol-glucosid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Orcinol-glucosid
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17926358
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17926358
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2997824
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2997824
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sakakin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sakakin
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, 3-hydroxy-5-methylphenyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, 3-hydroxy-5-methylphenyl
Role
alias
Source
HERB_v2
Preferred
No
Name
orcinol-O-beta-d-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
orcinol-O-beta-d-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.凉血止血药(8-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-cooling hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
orcinol-3-O-beta-D-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
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

Aliases

Additional names normalized into the restored final schema.

Orcinol Glucoside羊蹄Rumex nepalensisYANG TI(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-hydroxy-5-methylphenoxy)oxane-3,4,5-triol(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-methylphenoxy)oxane-3,4,5-triol(3R,4S,5S,6R)-2-(3-Hydroxy-5-methylphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol21082-33-73-Hydroxy-5-methylphenyl D-glucopyranosideCHEBI:182737CHEMBL2425246DTXSID40743247ORCINOLGLUCOSIDEOrcinol-glucosidSCHEMBL17926358SCHEMBL2997824beta-D-Glucopyranoside, 3-hydroxy-5-methylphenylorcinol-O-beta-d-glucopyranoside7.止血药(25-26)hemostatic medicinal1.凉血止血药(8-9)blood-cooling hemostatic medicinalorcinol-3-O-beta-D-glucoside仙茅Curculigo orchioides13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
21082-33-7
Herb
HBIN038245HBIN042828
Npass
NPC328055
Tcmid
16162
Tcmsp
MOL004133
Sym Map
SMIT00197
Tcm Id
13021899
Pub Chem
1231519213227496470700401
Tcmbank
TCMBANKIN034743TCMBANKIN039528TCMBANKIN034997
Etcm Ingredient
orcinol glucosideorcinol-3-O-beta-D-glucoside
Itcmdb Generated
ITX-INGREDIENT-3A839113A6ECITX-INGREDIENT-5B704DAF175DITX-INGREDIENT-CA334F6C001A

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.30869
Jx
2.03303
Jy
2.18339
Bic
0.72164
Cic
1.01323
Phi
4.7119
Sic
0.76555
Log D
-0.162
Sc 0
20
Sc 1
21
Sc 2
30
Type
Other ingredients
Alog P
-0.098
Chi 0
14.8614
Chi 1
9.41792
Chi 2
8.76063
In Ch I
InChI=1S/C13H18O7/c1-6-2-7(15)4-8(3-6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1InChI=1S/C13H18O7/c1-6-2-7(15)4-8(3-6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13?/m1/s1
Mol Wt
286.28
Pmi X
126.43
Cas Id
21082-33-7
Energy
37.14
Sc 3 C
8
Sc 3 P
38
Smiles
CC1=CC(=CC(=C1)OC2C(C(C(C(O2)CO)O)O)O)Oc1(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])c([H])c(C([H])([H])[H])c([H])c(O[H])c1[H]
Zagreb
102
37 Flag
37
Chi 3 C
1.69215
Chi 3 P
7.18792
Chi V 0
10.8785
Chi V 1
6.19929
Chi V 2
4.81939
C Count
13
Kappa 1
16.3719
Kappa 2
6.84
Kappa 3
3.8144
Mol Log P
-1.12068
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
66.918
Chi 3 Ch
0
Dipole X
-2.03135
Dipole Y
-0.79096
Dipole Z
1.63773
Iac Mean
1.48961
In Ch Ikey
YTXIGTCAQNODGD-HENWMNBSSA-NYTXIGTCAQNODGD-UJPOAAIJSA-N
Is Chiral
0
Ob Score
18.30218.30248218.30248249
Suppress
0
Tcm Name
羊蹄
Chi V 3 C
0.71922
Chi V 3 P
3.13631
Es Sum D O
0
Es Sum T N
0
E Adj Equ
253.051
E Adj Mag
354.413
Hba Count
2
Hbd Count
5
Iac Total
56.6054
Jurs Rasa
0.48844
Jurs Rncg
0.14505
Jurs Rncs
4.91138
Jurs Rpcg
0.21578
Jurs Rpcs
1.25082
Jurs Rpsa
0.51155
Jurs Sasa
444.04
Jurs Tasa
216.891
Jurs Tpsa
227.15
Num Atoms
20
Num Bonds
21
Num Rings
2
Shadow Xy
75.4358
Shadow Xz
42.2731
Shadow Yz
29.4603
Shadow Nu
2.80863
Tcm Name2
Rumex nepalensis
V Adj Equ
193.859
V Adj Mag
226.477
Mol2 Path
/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/羊蹄/Rumex nepalensis/Structure/orcinol glucoside.mol2
Reference
2859, 4499
Chi V 3 Ch
0
Dipole Mag
2.72656
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
47.624
Es Sum Ss O
10.565
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.3311
Kappa 2 Am
6.14684
Kappa 3 Am
3.35213
Num Hdonors
5
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
4.467
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.973
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
Es Sum S Ch3
1.749
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-277.87
Jurs Dpsa 3
98.5179
Jurs Fnsa 1
0.81288
Jurs Fnsa 2
-2.20541
Jurs Fnsa 3
-0.20271
Jurs Fpsa 1
0.18711
Jurs Fpsa 2
0.16655
Jurs Fpsa 3
0.01915
Jurs Pnsa 1
360.955
Jurs Pnsa 2
-979.289
Jurs Pnsa 3
-90.0109
Jurs Ppsa 1
83.085
Jurs Ppsa 3
8.50704
Jurs Wnsa 1
160.279
Jurs Wnsa 2
-434.844
Jurs Wnsa 3
-39.9684
Jurs Wpsa 1
36.8931
Jurs Wpsa 3
3.77747
Num Pi Bonds
0
Tcm Name En
YANG TI
Level1 Name
7.止血药(25-26)
Level2 Name
1.凉血止血药(8-9)
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
-0.524
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.692
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
5
Admet Alog P98
-0.098
Admet Ext Ppb
-16.5872
Drug Likeness
0.477
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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
7
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
12
Organic Count
20
Rad Of Gyration
2.64607
Shadow Xyfrac
0.66563
Shadow Xzfrac
0.69823
Shadow Yzfrac
0.73011
Strain Energy
24.99
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
286.105
Molecular Sasa
450.666
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0401
Shadow Ylength
8.69084
Shadow Zlength
4.64284
Level1 Name En
hemostatic medicinal
Level2 Name En
blood-cooling hemostatic medicinal
Admet Bbb Level
4
Isomeric Smiles
CC1=CC(=CC(=C1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OCC1=CC(=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Molecular Savol
393.573
Molecule Weight
286.31
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.34622
Admet Solubility
-0.631
Canonical Smiles
CC1=CC(=CC(=C1)OC2C(C(C(C(O2)CO)O)O)O)O
Herb Alias Names
Sakakin21082-33-7ORCINOLGLUCOSIDE(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-methylphenoxy)oxane-3,4,5-triolbeta-D-Glucopyranoside, 3-hydroxy-5-methylphenylSCHEMBL2997824CHEMBL2425246orcinol-O-beta-d-glucopyranosideCHEBI:182737
Minimized Energy
12.15
Molecular Weight
286.110
Molecular Volume
222.94
Molecular Weight
286.278286.28
Molecule Formula
C13H18O7
Num Macro Chains
0
Molecular Formula
C13H18O7
Molecular Formula
C13H18O7
Molecular Formula
C13H18O7
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
206.221
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-1.06
Admet Ext Hepatotoxic
-4.58259
Admet Unknown Alog P98
0
Molecular Surface Area
280.05
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
0.457
Admet Ext Ppb Applicability#Md
12.1754
Fda Maximum Daily Dose (Fdamdd)
0.010
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
20.1809
Admet Ext Ppb Applicability#Mdpvalue
0.062895
Molecular Fractional Polar Surface Area
0.427
Admet Ext Hepatotoxic Applicability#Md
11.8984
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000244
Quantitative Estimate Of Drug Likeness（Qed）
0.477