ITCMDBv1
IngredientID 18259

Epigomisin o

C23H28O7

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

Scalar fields from the final ingredient record.

Ingredient Id
18259
Core Entity Id
23472
Source Entity Count
1
Preferred Name
Epigomisin o
Name En
Pubchem Id
5317081
Smiles Canonical
COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@H](C)[C@@H]2O
Molecular Formula
C23H28O7
Molecular Weight
416.4700
Inchikey
GWDFJIBHVSYXQL-ZKTNFTSUSA-N
Inchi
InChI=1S/C23H28O7/c1-11-7-13-8-16-21(30-10-29-16)22(27-5)17(13)18-14(19(24)12(11)2)9-15(25-3)20(26-4)23(18)28-6/h8-9,11-12,19,24H,7,10H2,1-6H3/t11-,12-,19-/m0/s1
Isomeric Smiles
C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@H]([C@H]1C)O)OC)OC)OC)OC)OCO3
Cas Id
Ob Score
Mol Logp
3.9784
Num H Donors
1
Num H Acceptors
7
Num Rotatable Bonds
4
Drug Likeness
0.8080
Polar Surface Area
75.6100
Molecular Volume
345.4000
Alogp
4.0330

Names

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

Name
Epigomisin O
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Epigomisin O
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Epigomisin o
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Epigomisin o
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
epigomisin O
Role
preferred
Source
TCMBank
Preferred
Yes
Name
五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
五味子
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Schisandra chinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(8S,9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(8S,9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,5,19-Tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,5,19-Tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
73036-31-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
73036-31-4
Role
alias
Source
HERB_v2
Preferred
No
Name
BC1N1HR50P
Role
alias
Source
itcmdb_public
Preferred
No
Name
BC1N1HR50P
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-5-ol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, (5S,6S,7S,13aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-5-ol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, (5S,6S,7S,13aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL521975
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL521975
Role
alias
Source
HERB_v2
Preferred
No
Name
EpigomisinO
Role
alias
Source
itcmdb_public
Preferred
No
Name
EpigomisinO
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1200358
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1200358
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-BC1N1HR50P
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-BC1N1HR50P
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
Name
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
Chinese MagnoIiavine
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

五味子Schisandra chinensis(8S,9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-ol3,4,5,19-Tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-ol73036-31-4BC1N1HR50PBenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-5-ol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, (5S,6S,7S,13aS)-CHEMBL521975EpigomisinOSCHEMBL1200358UNII-BC1N1HR50P14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal五味子(北五味子)WU WEI ZIChinese MagnoIiavine

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN025360
Npass
NPC103637
Tcmid
6925
Sym Map
SMIT23802
Pub Chem
5317081
Tcmbank
TCMBANKIN040938TCMBANKIN055867
Etcm Ingredient
Epigomisin O
Itcmdb Generated
ITX-INGREDIENT-334E0F6A33A3ITX-INGREDIENT-F8747BDB23D1ITX-INGREDIENT-73AACB2C28CB

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.58989
Jx
2.07175
Jy
2.19113
Bic
0.67921
Cic
1.31699
Phi
5.95982
Sic
0.7316
Log D
4.033
Sc 0
30
Sc 1
33
Sc 2
49
Type
Other ingredients
Alog P
4.033
Chi 0
21.5766
Chi 1
14.4595
Chi 2
12.7207
In Ch I
InChI=1S/C23H28O7/c1-11-7-13-8-16-21(30-10-29-16)22(27-5)17(13)18-14(19(24)12(11)2)9-15(25-3)20(26-4)23(18)28-6/h8-9,11-12,19,24H,7,10H2,1-6H3/t11-,12-,19-/m0/s1
Mol Wt
416.4700000000003
Pmi X
373.022
Energy
139.06
Sc 3 C
13
Sc 3 P
74
Smiles
c12c(OC([H])([H])O1)c([H])c(C([H])([H])[C@@](C([H])([H])[H])([H])[C@@](C([H])([H])[H])([H])[C@@](c(c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c3OC([H])([H])[H])c34)(O[H])[H])c4c2OC([H])([H])[H]
Zagreb
164
37 Flag
37
Chi 3 C
2.02323
Chi 3 P
12.091
Chi V 0
18.1977
Chi V 1
9.96983
Chi V 2
7.77263
C Count
23
Kappa 1
23.168
Kappa 2
9.46938
Kappa 3
3.86559
Mol Log P
3.978400000000002
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
110.831
Chi 3 Ch
0
Dipole X
3.15931
Dipole Y
-5.46372
Dipole Z
-0.42832
Iac Mean
1.40454
In Ch Ikey
GWDFJIBHVSYXQL-ZKTNFTSUSA-N
Is Chiral
0
Suppress
0
Tcm Name
五味子
Admet Bbb
-0.085
Chi V 3 C
1.13505
Chi V 3 P
6.27198
Es Sum D O
0
Es Sum T N
0
E Adj Equ
475.282
E Adj Mag
648.242
Hba Count
6
Hbd Count
1
Iac Total
81.4635
Jurs Rasa
0.84897
Jurs Rncg
0.1449
Jurs Rncs
3.60213
Jurs Rpcg
0.13431
Jurs Rpcs
6.74745
Jurs Rpsa
0.15102
Jurs Sasa
568.984
Jurs Tasa
483.052
Jurs Tpsa
85.9312
Num Atoms
30
Num Bonds
33
Num Rings
4
Shadow Xy
107.169
Shadow Xz
58.7075
Shadow Yz
50.9029
Shadow Nu
2.38586
Tcm Name2
五味子
V Adj Equ
340.417
V Adj Mag
398.93
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/五味子/五味子/Structure/epigomisin O.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
6.32588
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
11.342
Es Sum Ss O
34.2
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.3943
Kappa 2 Am
8.35713
Kappa 3 Am
3.30668
Num Hdonors
1
Num Chains
7
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
3.824
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.455
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
10.501
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
71.0608
Jurs Dpsa 3
59.7475
Jurs Fnsa 1
0.43755
Jurs Fnsa 2
-1.17171
Jurs Fnsa 3
-0.06532
Jurs Fpsa 1
0.56244
Jurs Fpsa 2
0.66467
Jurs Fpsa 3
0.03968
Jurs Pnsa 1
248.961
Jurs Pnsa 2
-666.683
Jurs Pnsa 3
-37.1656
Jurs Ppsa 1
320.022
Jurs Ppsa 3
22.5818
Jurs Wnsa 1
141.655
Jurs Wnsa 2
-379.332
Jurs Wnsa 3
-21.1466
Jurs Wpsa 1
182.087
Jurs Wpsa 3
12.8487
Num Pi Bonds
0
Tcm Name En
Schisandra chinensis
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
Admet Psa 2 D
74.396
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
6
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.871
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.529
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
1
Admet Alog P98
4.033
Admet Ext Ppb
3.60628
Drug Likeness
0.808
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
6
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
28
Num Ring Bonds
22
Organic Count
30
Rad Of Gyration
3.53484
Shadow Xyfrac
0.60053
Shadow Xzfrac
0.66548
Shadow Yzfrac
0.68054
Strain Energy
95.26
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
416.184
Molecular Sasa
634.342
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.5077
Shadow Ylength
12.3008
Shadow Zlength
6.08069
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Admet Bbb Level
2
Isomeric Smiles
C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@H]([C@H]1C)O)OC)OC)OC)OC)OCO3
Molecular Savol
551.658
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.795016
Admet Solubility
-5.514
Canonical Smiles
CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1C)O)OC)OC)OC)OC)OCO3
Herb Alias Names
73036-31-4UNII-BC1N1HR50PBC1N1HR50P(8S,9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-olBenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-5-ol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, (5S,6S,7S,13aS)-3,4,5,19-Tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-olEpigomisinOCHEMBL521975SCHEMBL1200358
Minimized Energy
43.8
Molecular Weight
416.180
Molecular Volume
345.4
Molecular Weight
416.464
Num Macro Chains
0
Molecular Formula
C23H28O7
Molecular Formula
C23H28O7
Molecular Formula
C23H28O7
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
88.3371
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-4.533
Admet Ext Hepatotoxic
2.35108
Admet Unknown Alog P98
0
Molecular Surface Area
432.61
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
75.61
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.139
Admet Ext Ppb Applicability#Md
9.86087
Fda Maximum Daily Dose (Fdamdd)
0.049
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.0746
Admet Ext Ppb Applicability#Mdpvalue
0.933247
Molecular Fractional Polar Surface Area
0.174
Admet Ext Hepatotoxic Applicability#Md
9.41882
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002508
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.263174
Quantitative Estimate Of Drug Likeness（Qed）
0.808