ITCMDBv1
IngredientID 20631

Smr000445689

C22H26O6

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Herb: 1Ingredient: 1Target: 13Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20631
Core Entity Id
26113
Source Entity Count
1
Preferred Name
Smr000445689
Name En
Pubchem Id
14992068
Smiles Canonical
CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)O)OCO3
Molecular Formula
C22H26O6
Molecular Weight
386.4440
Inchikey
PDDXWOMYBJCSQB-NEPJUHHUSA-N
Inchi
InChI=1S/C22H26O6/c1-11-6-13-9-16-20(28-10-27-16)19(23)17(13)18-14(7-12(11)2)8-15(24-3)21(25-4)22(18)26-5/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m1/s1
Isomeric Smiles
C[C@@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@@H]1C)OC)OC)OC)O)OCO3
Cas Id
Ob Score
9.5160
Mol Logp
4.1845
Num H Donors
1
Num H Acceptors
6
Num Rotatable Bonds
3
Drug Likeness
0.8530
Polar Surface Area
66.3800
Molecular Volume
318.6400
Alogp
4.8420

Names

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

Name
(+)-Gomisin M2
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Smr000445689
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-Gomisin M2
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-Gomisin M2
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-gomisin m2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-gomisin m2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
SMR000445689
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Smr000445689
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Smr000445689
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Smr000445689
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gomisin M2
Role
preferred
Source
TCMBank
Preferred
Yes
Name
五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
五味子;五味子(北五味子)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
五味子
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Magnoliavine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Schisandra chinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(9S,10R)-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-19-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9S,10R)-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-19-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1A09299J9W
Role
alias
Source
HERB_v2
Preferred
No
Name
1A09299J9W
Role
alias
Source
itcmdb_public
Preferred
No
Name
82425-45-4
Role
alias
Source
HERB_v2
Preferred
No
Name
82425-45-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-13-ol, 5,6,7,8-tetrahydro-1,2,3-trimethoxy-6,7-dimethyl-, (6S,7R,13aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-13-ol, 5,6,7,8-tetrahydro-1,2,3-trimethoxy-6,7-dimethyl-, (6S,7R,13aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gomisin M2
Role
alias
Source
HERB_v2
Preferred
No
Name
Gomisin M2
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000728482
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000728482
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000728482
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-1A09299J9W
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-1A09299J9W
Role
alias
Source
HERB_v2
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.歛肺涩肠(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
lung-intestine astringent medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-Gomisin M2gomisin M2五味子五味子;五味子(北五味子)WU WEI ZIChinese MagnoliavineSchisandra chinensis(9S,10R)-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-19-ol1A09299J9W82425-45-4Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-13-ol, 5,6,7,8-tetrahydro-1,2,3-trimethoxy-6,7-dimethyl-, (6S,7R,13aR)-MLS000728482UNII-1A09299J9W14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
82425-45-4
Herb
HBIN028295HBIN044229
Npass
NPC184641NPC184684
Tcmid
8920
Tcmsp
MOL008954
Sym Map
SMIT10153SMIT19629
Pub Chem
1499206816728078
Tcmbank
TCMBANKIN010185TCMBANKIN014218TCMBANKIN016396TCMBANKIN054394
Etcm Ingredient
(+)-Gomisin M2gomisin M2
Itcmdb Generated
ITX-INGREDIENT-2FE2DF304EE1ITX-INGREDIENT-37D9AF4AF221ITX-INGREDIENT-B7D90BAC858CITX-INGREDIENT-C3B7AA529DB5ITX-INGREDIENT-D998DEDA1E3A

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.58361
Jx
2.02158
Jy
2.12532
Bic
0.6879
Cic
1.22373
Phi
5.26459
Sic
0.74544
Log D
4.822
Sc 0
28
Sc 1
31
Sc 2
46
Type
Blood ingredientsOther ingredients
Alog P
4.842
Chi 0
19.9993
Chi 1
13.4939
Chi 2
12.0987
In Ch I
InChI=1S/C22H26O6/c1-11-6-13-9-16-20(28-10-27-16)19(23)17(13)18-14(7-12(11)2)8-15(24-3)21(25-4)22(18)26-5/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m1/s1
Mol Wt
386.4440000000001
Pmi X
316.027322.375
Energy
129.64134.66
Sc 3 C
12
Sc 3 P
68
Smiles
CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)O)OCO3c1(OC([H])([H])[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c(C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])c(c([H])c(OC([H])([H])O2)c2c3O[H])c34)c14c12c(c(O[H])c3c(OC([H])([H])O3)c1[H])c(c(OC([H])([H])[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c4[H])c4C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C2([H])[H]
Zagreb
154
37 Flag
37
Chi 3 C
1.96099
Chi 3 P
11.1819
Chi V 0
16.9192
Chi V 1
9.46266
Chi V 2
7.53534
C Count
22
Kappa 1
21.2404
Kappa 2
8.6257
Kappa 3
3.65484
Mol Log P
4.184500000000003
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1v2
Alog P Mr
104.624
Chi 3 Ch
0
Dipole X
1.999172.0462
Dipole Y
-1.86241-1.95875
Dipole Z
-0.55433-0.58221
Iac Mean
1.38768
In Ch Ikey
PDDXWOMYBJCSQB-NEPJUHHUSA-N
Is Chiral
0
Ob Score
9.5169.5163419.516341093
Suppress
0
Tcm Name
五味子五味子;五味子(北五味子)
Admet Bbb
0.307
Chi V 3 C
1.12737
Chi V 3 P
5.93666
Es Sum D O
0
Es Sum T N
0
E Adj Equ
437.566
E Adj Mag
600.168
Hba Count
5
Hbd Count
1
Iac Total
74.9352
Jurs Rasa
0.848570.84975
Jurs Rncg
0.14971
Jurs Rncs
3.047793.17611
Jurs Rpcg
0.15113
Jurs Rpcs
7.44649
Jurs Rpsa
0.150240.15142
Jurs Sasa
554.737554.819
Jurs Tasa
470.735471.459
Jurs Tpsa
83.359784.0026
Num Atoms
28
Num Bonds
31
Num Rings
4
Shadow Xy
101.598102.008
Shadow Xz
53.524654.4179
Shadow Yz
46.701446.9946
Shadow Nu
2.318732.41673
Tcm Name2
WU WEI ZI五味子
V Adj Equ
312.765
V Adj Mag
369.16
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/五味子/五味子/Structure/gomisin M2.mol2/TCM_database/2003_3d_all/3537.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
2.821832.85872
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
11.148
Es Sum Ss O
28.025
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.5136
Kappa 2 Am
7.55417
Kappa 3 Am
3.10029
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
1
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
3.963
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.304
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
9.281
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-1.15911.17446
Jurs Dpsa 3
57.131857.3234
Jurs Fnsa 1
0.498940.50104
Jurs Fnsa 2
-1.19165-1.19667
Jurs Fnsa 3
-0.06603-0.06651
Jurs Fpsa 1
0.498950.50105
Jurs Fpsa 2
0.524010.52622
Jurs Fpsa 3
0.036820.03694
Jurs Pnsa 1
276.822277.948
Jurs Pnsa 2
-661.145-663.834
Jurs Pnsa 3
-36.6336-36.8942
Jurs Ppsa 1
276.789277.997
Jurs Ppsa 3
20.429320.4982
Jurs Wnsa 1
153.586154.188
Jurs Wnsa 2
-366.815-368.253
Jurs Wnsa 3
-20.325-20.4666
Jurs Wpsa 1
153.545154.238
Jurs Wpsa 3
11.332911.3728
Num Pi Bonds
0
Tcm Name En
Chinese MagnoliavineSchisandra chinensis
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
Admet Psa 2 D
65.466
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
1
Es Count Ss O
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.755
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.854
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
4.842
Admet Ext Ppb
3.57405
Drug Likeness
0.853
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
10
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
5
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
6
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
22
Organic Count
28
Rad Of Gyration
3.522353.52803
Shadow Xyfrac
0.577360.57938
Shadow Xzfrac
0.601450.61467
Shadow Yzfrac
0.621410.63881
Strain Energy
78.3393.46
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
386.173
Molecular Sasa
602.564
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.484214.5068
Shadow Ylength
12.106612.179
Shadow Zlength
6.002626.24659
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Admet Bbb Level
1
Isomeric Smiles
C[C@@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@@H]1C)OC)OC)OC)O)OCO3
Molecular Savol
524.703
Molecule Weight
386.48
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.11223
Admet Solubility
-6.16
Canonical Smiles
CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)O)OCO3
Herb Alias Names
Gomisin M282425-45-4Gomisin M2, (+)-UNII-1A09299J9W1A09299J9WBenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-13-ol, 5,6,7,8-tetrahydro-1,2,3-trimethoxy-6,7-dimethyl-, (6S,7R,13aR)-(9S,10R)-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-19-ol(+)Gomisin M2MLS000728482
Minimized Energy
36.1856.33
Molecular Weight
386.170
Molecular Volume
318.64322.41
Molecular Weight
386.4 g/mol386.438386.44
Molecule Formula
C22H26O6
Num Macro Chains
0
Molecular Formula
C22H26O6
Molecular Formula
C22H26O6
Molecular Formula
C22H26O6
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
28
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
82.3064
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.607
Admet Ext Hepatotoxic
2.58239
Admet Unknown Alog P98
0
Molecular Surface Area
397.73
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
66.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.136
Admet Ext Ppb Applicability#Md
9.97202
Fda Maximum Daily Dose (Fdamdd)
0.111
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.7988
Admet Ext Ppb Applicability#Mdpvalue
0.910992
Molecular Fractional Polar Surface Area
0.166
Admet Ext Hepatotoxic Applicability#Md
9.41805
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.031937
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.263487
Quantitative Estimate Of Drug Likeness（Qed）
0.853