ITCMDBv1
IngredientID 20627

Gomisin j

C22H28O6

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Herb: 1Ingredient: 1Target: 9Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20627
Core Entity Id
26109
Source Entity Count
1
Preferred Name
Gomisin j
Name En
Pubchem Id
3001686
Smiles Canonical
CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)O)OC)OC)OC)OC)O
Molecular Formula
C22H28O6
Molecular Weight
388.4600
Inchikey
PICOUNAPKDEPCA-TXEJJXNPSA-N
Inchi
InChI=1S/C22H28O6/c1-11-7-13-9-15(23)19(25-3)21(27-5)17(13)18-14(8-12(11)2)10-16(24)20(26-4)22(18)28-6/h9-12,23-24H,7-8H2,1-6H3/t11-,12+
Isomeric Smiles
C[C@@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@@H]1C)O)OC)OC)OC)OC)O
Cas Id
66280-25-9
Ob Score
8.4070
Mol Logp
4.1700
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
4
Drug Likeness
0.8190
Polar Surface Area
77.3800
Molecular Volume
331.3300
Alogp
4.8150

Names

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

Name
Gomisin J
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gomisin J
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gomisin J
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gomisin j
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gomisin j
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-Gomisin J
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Gomisin J
Role
alias
Source
TCMBank
Preferred
No
Name
(9R,10S)-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,14-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9R,10S)-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,14-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(9S,10R)-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,14-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(9S,10R)-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,14-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6(S),7(R)-Dibenzo(a,c)cyclooctene-3,10-diol, 5,6,7,8-tetrahydro-1,2,11,12-tetramethoxy-6,7-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
66280-25-9
Role
alias
Source
TCMBank
Preferred
No
Name
66280-25-9
Role
alias
Source
HERB_v2
Preferred
No
Name
66280-25-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIDS-059281
Role
alias
Source
TCMBank
Preferred
No
Name
DIBENZO(A,C)CYCLOOCTENE-3,10-DIOL, 5,6,7,8-TETRAHYDRO-1,2,11,12-TETRAMETHOXY-6,7-DIMETHYL-, (6R,7S,12AS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
DIBENZO(A,C)CYCLOOCTENE-3,10-DIOL, 5,6,7,8-TETRAHYDRO-1,2,11,12-TETRAMETHOXY-6,7-DIMETHYL-, (6R,7S,12AS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30216490
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30216490
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dibenzo(a,c)cyclooctene-3,10-diol, 5,6,7,8-tetrahydro-1,2,11,12-tetramethoxy-6,7-dimethyl-, stereoisomer
Role
alias
Source
TCMBank
Preferred
No
Name
Gomisin-J
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-X13A57600T
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-X13A57600T
Role
alias
Source
itcmdb_public
Preferred
No
Name
X13A57600T
Role
alias
Source
HERB_v2
Preferred
No
Name
X13A57600T
Role
alias
Source
itcmdb_public
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
Chinese Magnoliavine
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-Gomisin J(9R,10S)-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,14-diol(9S,10R)-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,14-diol6(S),7(R)-Dibenzo(a,c)cyclooctene-3,10-diol, 5,6,7,8-tetrahydro-1,2,11,12-tetramethoxy-6,7-dimethyl-66280-25-9AIDS-059281DIBENZO(A,C)CYCLOOCTENE-3,10-DIOL, 5,6,7,8-TETRAHYDRO-1,2,11,12-TETRAMETHOXY-6,7-DIMETHYL-, (6R,7S,12AS)-DTXSID30216490Dibenzo(a,c)cyclooctene-3,10-diol, 5,6,7,8-tetrahydro-1,2,11,12-tetramethoxy-6,7-dimethyl-, stereoisomerGomisin-JUNII-X13A57600TX13A57600T五味子; 五味子(北五味子)WU WEI ZIChinese Magnoliavine

Cross References

Trusted external identifiers retained for this final record.

Cas
66280-25-9
Herb
HBIN028282
Npass
NPC276026
Tcmid
8913
Tcmsp
MOL008976
Sym Map
SMIT10174
Pub Chem
3001686
Tcmbank
TCMBANKIN038187TCMBANKIN054392
Etcm Ingredient
Gomisin J
Itcmdb Generated
ITX-INGREDIENT-14C816801ED2ITX-INGREDIENT-4DB2C4B45995

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.37878
Jx
2.40844
Jy
2.52546
Bic
0.65354
Cic
1.42857
Phi
6.1923
Sic
0.70283
Log D
3.466
Sc 0
28
Sc 1
30
Sc 2
44
Type
Blood ingredients
Alog P
4.815
Chi 0
20.5851
Chi 1
13.3701
Chi 2
11.8152
In Ch I
InChI=1S/C22H28O6/c1-11-7-13-9-15(23)19(25-3)21(27-5)17(13)18-14(8-12(11)2)10-16(24)20(26-4)22(18)28-6/h9-12,23-24H,7-8H2,1-6H3/t11-,12+
Mol Wt
388.4600000000002
Pmi X
335.732
Cas Id
66280-25-9
Energy
144.81
Sc 3 C
12
Sc 3 P
64
Smiles
CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)O)OC)OC)OC)OC)O
Zagreb
148
37 Flag
37
Chi 3 C
2.04269
Chi 3 P
10.6387
Chi V 0
17.251
Chi V 1
9.31304
Chi V 2
7.35544
C Count
22
Kappa 1
22.68
Kappa 2
9.42768
Kappa 3
4.12597
Mol Log P
4.170000000000004
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
107.014
Chi 3 Ch
0
Dipole X
0.446
Dipole Y
2.21778
Dipole Z
-0.13316
Iac Mean
1.37479
In Ch Ikey
PICOUNAPKDEPCA-TXEJJXNPSA-N
Is Chiral
0
Ob Score
8.4078.4072507388.407251
Suppress
0
Tcm Name
五味子; 五味子(北五味子)
Admet Bbb
0.11
Chi V 3 C
1.13375
Chi V 3 P
5.71766
Es Sum D O
0
Es Sum T N
0
E Adj Equ
415.72
E Adj Mag
568.43
Hba Count
4
Hbd Count
2
Iac Total
76.9887
Jurs Rasa
0.82943
Jurs Rncg
0.14544
Jurs Rncs
5.4543
Jurs Rpcg
0.14677
Jurs Rpcs
1.02802
Jurs Rpsa
0.17056
Jurs Sasa
559.09
Jurs Tasa
463.73
Jurs Tpsa
95.3601
Num Atoms
28
Num Bonds
30
Num Rings
3
Shadow Xy
107.258
Shadow Xz
50.6882
Shadow Yz
46.3207
Shadow Nu
2.54527
Tcm Name2
WU WEI ZI
V Adj Equ
305.631
V Adj Mag
354.413
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 J.mol2
Reference
2, 1730, 1731, 1732, 1733, 1734, 1735, 1736
Chi V 3 Ch
0
Dipole Mag
2.26609
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
21.022
Es Sum Ss O
22.231
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.922
Kappa 2 Am
8.28717
Kappa 3 Am
3.51186
Num Hdonors
2
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
1
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
3.459
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.92
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
10.458
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-23.3853
Jurs Dpsa 3
57.1828
Jurs Fnsa 1
0.52091
Jurs Fnsa 2
-1.2825
Jurs Fnsa 3
-0.07673
Jurs Fpsa 1
0.47908
Jurs Fpsa 2
0.44246
Jurs Fpsa 3
0.02555
Jurs Pnsa 1
291.238
Jurs Pnsa 2
-717.029
Jurs Pnsa 3
-42.8948
Jurs Ppsa 1
267.853
Jurs Ppsa 3
14.2881
Jurs Wnsa 1
162.828
Jurs Wnsa 2
-400.884
Jurs Wnsa 3
-23.9821
Jurs Wpsa 1
149.754
Jurs Wpsa 3
7.98832
Num Pi Bonds
0
Tcm Name En
Chinese Magnoliavine
Admet Psa 2 D
77.351
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
2
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.52
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.721
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
4.815
Admet Ext Ppb
1.12514
Drug Likeness
0.819
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
6
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
18
Organic Count
28
Rad Of Gyration
2.87706
Shadow Xyfrac
0.6301
Shadow Xzfrac
0.65694
Shadow Yzfrac
0.69262
Strain Energy
77.4
Es Count Ss Ch2
2
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
388.189
Molecular Sasa
614.901
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.0139
Shadow Ylength
12.1466
Shadow Zlength
5.50582
Admet Bbb Level
1
Isomeric Smiles
C[C@@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@@H]1C)O)OC)OC)OC)OC)O
Molecular Savol
534.285
Molecule Weight
388.5
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.47915
Admet Solubility
-5.651
Canonical Smiles
CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)O)OC)OC)OC)OC)O
Herb Alias Names
66280-25-9(-)-Gomisin JUNII-X13A57600TX13A57600TDTXSID30216490(9S,10R)-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,14-diolGomisin-J(9R,10S)-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,14-diolDIBENZO(A,C)CYCLOOCTENE-3,10-DIOL, 5,6,7,8-TETRAHYDRO-1,2,11,12-TETRAMETHOXY-6,7-DIMETHYL-, (6R,7S,12AS)-
Minimized Energy
67.41
Molecular Weight
388.190
Molecular Volume
331.33
Molecular Weight
388.45
Molecule Formula
C22H28O6
Num Macro Chains
0
Molecular Formula
C22H28O6
Molecular Formula
C22H28O6
Molecular Formula
C22H28O6
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
28
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
111.777
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-4.739
Admet Ext Hepatotoxic
0.33695
Admet Unknown Alog P98
0
Molecular Surface Area
418.75
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
77.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.181
Admet Ext Ppb Applicability#Md
10.0305
Fda Maximum Daily Dose (Fdamdd)
0.176
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.9445
Admet Ext Ppb Applicability#Mdpvalue
0.89734
Molecular Fractional Polar Surface Area
0.184
Admet Ext Hepatotoxic Applicability#Md
9.24461
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.024529
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.338464
Quantitative Estimate Of Drug Likeness（Qed）
0.819