ITCMDBv1
IngredientID 20621

Gomisin

C30H32O9

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Experiment: 1Herb: 3Ingredient: 1Target: 5Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20621
Core Entity Id
26102
Source Entity Count
1
Preferred Name
Gomisin
Name En
Pubchem Id
151529
Smiles Canonical
C1([H])([H])Oc(c([H])c2c(c3c([C@@]([H])(OC(c4c([H])c([H])c([H])c([H])c4[H])=O)[C@@](O[H])(C([H])([H])[H])[C@](C([H])([H])[H])([H])C2([H])[H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c3OC([H])([H])[H] )c5OC([H])([H])[H])c5O1
Molecular Formula
C30H32O9
Molecular Weight
536.5770
Inchikey
UFCGDBKFOKKVAC-DSASHONVSA-N
Inchi
InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28-,30-/m0/s1
Isomeric Smiles
C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@@]1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3
Cas Id
Ob Score
7.5570
Mol Logp
4.9580
Num H Donors
1
Num H Acceptors
9
Num Rotatable Bonds
6
Drug Likeness
0.4380
Polar Surface Area
102.0000
Molecular Volume
357.0000
Alogp
4.0060

Names

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

Name
Schisantherin A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gomisin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gomisin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gomisin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gomisin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gomisin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gomisin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gomisin C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gomisin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gomisin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Schisantherin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Schisantherin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Schisantherin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Schisantherin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
schisantherin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
五味子(北五味子)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
五味子,内南五味子,华中五味子,五味子(北五味子)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
华中五味子; 五味子(北五味子)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUA ZHONG WU WEI ZI; WU WEaaI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
WU WEI ZI,NEI NAN WU WEI ZI,HUA ZHONG WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
五味子
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese MagnoIiavine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Chinese Magnoliavine,Fengqing Kadsura,Orange Magnoliavine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Orange Magnol iavine; Chinese MagnoIiavine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Schisandra chinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(5S,6S,7S)-6-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yl benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(5S,6S,7S)-6-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yl benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
58546-56-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
58546-56-8
Role
alias
Source
HERB_v2
Preferred
No
Name
873480KS4A
Role
alias
Source
itcmdb_public
Preferred
No
Name
873480KS4A
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9048
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9048
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL404875
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL404875
Role
alias
Source
HERB_v2
Preferred
No
Name
Gomisin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gomisin
Role
alias
Source
HERB_v2
Preferred
No
Name
Gomisin C
Role
alias
Source
HERB_v2
Preferred
No
Name
Gomisin C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Schisantherin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Schisantherin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Schizantherin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Schizantherin A
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-873480KS4A
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-873480KS4A
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.

Schisantherin AGomisin C五味子五味子(北五味子)五味子,内南五味子,华中五味子,五味子(北五味子)华中五味子; 五味子(北五味子)HUA ZHONG WU WEI ZI; WU WEaaI ZIWU WEI ZIWU WEI ZI,NEI NAN WU WEI ZI,HUA ZHONG WU WEI ZIChinese MagnoIiavineChinese Magnoliavine,Fengqing Kadsura,Orange MagnoliavineOrange Magnol iavine; Chinese MagnoIiavineSchisandra chinensis(5S,6S,7S)-6-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yl benzoate58546-56-8873480KS4ACHEBI:9048CHEMBL404875Schizantherin AUNII-873480KS4A14.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
58546-56-8
Herb
HBIN028272HBIN028276HBIN043347
Npass
NPC103775NPC17941NPC88557
Tcmid
25325256468907
Tcmsp
MOL008970
Sym Map
SMIT10168SMIT26673
Tcm Id
11922065723873
Pub Chem
151529
Tcmbank
TCMBANKIN001793TCMBANKIN013059TCMBANKIN036059TCMBANKIN054388TCMBANKIN057200TCMBANKIN060421
Etcm Ingredient
GomisinGomisin CSchisantherin A
Itcmdb Generated
ITX-INGREDIENT-02B33CE28CA4ITX-INGREDIENT-1A90BA11C632ITX-INGREDIENT-40E15333A860ITX-INGREDIENT-4325E05A3A6FITX-INGREDIENT-67F5F65ACB47ITX-INGREDIENT-6BA67FAD3F73ITX-INGREDIENT-9C88113B1A5FITX-INGREDIENT-B09268817CCDITX-INGREDIENT-C0702E054E4AITX-INGREDIENT-E63B6579F463

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.50775
Jx
2.45311
Jy
2.58788
Bic
0.6684
Cic
1.39913
Phi
6.93754
Sic
0.71486
Log D
3.332
Sc 0
30
Sc 1
32
Sc 2
47
Type
Blood ingredientsOther ingredients
Alog P
4.0065
Chi 0
22.1624
Chi 1
14.3357
Chi 2
12.4153
In Ch I
InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28-,30-/m0/s1
Mol Wt
536.5770000000002
Pmi X
378.187
Energy
155.81
Sc 3 C
13
Sc 3 P
70
Smiles
C1([H])([H])Oc(c([H])c2c(c3c([C@@]([H])(OC(c4c([H])c([H])c([H])c([H])c4[H])=O)[C@@](O[H])(C([H])([H])[H])[C@](C([H])([H])[H])([H])C2([H])[H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c3OC([H])([H])[H] )c5OC([H])([H])[H])c5O1CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3c12c([C@]([H])(OC(c3c([H])c([H])c([H])c([H])c3[H])=O)[C@](C([H])([H])[H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])c(c([H])c(OC([H])([H])O4)c4c5OC([H])([H])[H])c15)c([H])c(OC([H])([H])[H])c(OC([H])([H ])[H])c2OC([H])([H])[H]c12c(c(OC([H])([H])[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c1[H])c(c(OC([H])([H])[H])c(OC([H])([H])O3)c3c4[H])c4C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])[C@@]2([H])Oc5c([H])c([H ])c([H])c([H])c5[H]c12c(c(OC([H])([H])[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c1[H])c(c(OC([H])([H])[H])c(OC([H])([H])[H])c(O[H])c3[H])c3C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]2([H])O[H]c12c(c(OC([H])([H])[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c1[H])c3c(c([H])c(OC([H])([H])O4)c4c3OC([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])[C@@]2([H])OC(c5c([H])c([ H])c([H])c([H])c5[H])=O
Zagreb
158
37 Flag
37
Chi 3 C
2.09227
Chi 3 P
11.6445
Chi V 0
18.5295
Chi V 1
9.82021
Chi V 2
7.59122
C Count
30
Kappa 1
24.6387
Kappa 2
10.2924
Kappa 3
4.32
Mol Log P
4.958000000000006
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
113.222
Chi 3 Ch
0
Dipole X
2.38103
Dipole Y
2.82964
Dipole Z
-0.07609
Iac Mean
1.39188
In Ch Ikey
UFCGDBKFOKKVAC-DSASHONVSA-N
Is Chiral
0
Ob Score
7.5577.5574977.557497288
Suppress
0
Tcm Name
五味子五味子(北五味子)五味子,内南五味子,华中五味子,五味子(北五味子)华中五味子; 五味子(北五味子)
Admet Bbb
-0.281
Chi V 3 C
1.14068
Chi V 3 P
6.07288
Es Sum D O
0
Es Sum T N
0
E Adj Equ
453.058
E Adj Mag
616.131
Hba Count
5
Hbd Count
2
Iac Total
83.5133
Jurs Rasa
0.82053
Jurs Rncg
0.14103
Jurs Rncs
4.68455
Jurs Rpcg
0.12875
Jurs Rpcs
0.9329
Jurs Rpsa
0.17946
Jurs Sasa
591.059
Jurs Tasa
484.985
Jurs Tpsa
106.075
Num Atoms
30
Num Bonds
32
Num Rings
3
Shadow Xy
110.203
Shadow Xz
59.9151
Shadow Yz
51.3615
Shadow Nu
2.41911
Tcm Name2
HUA ZHONG WU WEI ZI; WU WEaaI ZIWU WEI ZIWU WEI ZI,NEI NAN WU WEI ZI,HUA ZHONG WU WEI ZI五味子
V Adj Equ
333.051
V Adj Mag
384
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 C.mol2/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/五味子/五味子/Structure/schisantherin A.mol2/TCM_database/2003_3d_all/3521.mol2/TCM_database/2003_3d_all/3524.mol2/TCM_database/2003_3d_all/7579.mol2
Reference
10232, 4, 6, 658, 4644, 55084, 658
Chi V 3 Ch
0
Dipole Mag
3.69892
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
21.877
Es Sum Ss O
28.025
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.8365
Kappa 2 Am
9.11375
Kappa 3 Am
3.70618
Num Hdonors
1
Num Chains
9
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
3.468
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.688
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
11.693
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
62.0275
Jurs Dpsa 3
62.8825
Jurs Fnsa 1
0.44752
Jurs Fnsa 2
-1.23133
Jurs Fnsa 3
-0.07741
Jurs Fpsa 1
0.55247
Jurs Fpsa 2
0.58282
Jurs Fpsa 3
0.02898
Jurs Pnsa 1
264.516
Jurs Pnsa 2
-727.788
Jurs Pnsa 3
-45.7512
Jurs Ppsa 1
326.543
Jurs Ppsa 3
17.1313
Jurs Wnsa 1
156.345
Jurs Wnsa 2
-430.166
Jurs Wnsa 3
-27.0417
Jurs Wpsa 1
193.007
Jurs Wpsa 3
10.1256
Num Pi Bonds
0
Tcm Name En
Chinese MagnoIiavineChinese Magnoliavine,Fengqing Kadsura,Orange MagnoliavineOrange Magnol iavine; Chinese MagnoIiavineSchisandra chinensis
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
Admet Psa 2 D
86.281
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
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.623
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.709
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
12
Admet Alog P98
4.006
Admet Ext Ppb
-0.482793
Drug Likeness
0.438
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
7
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
9
Num Fragments
1
Num Hydrogens
30
Num Ring Bonds
18
Organic Count
30
Rad Of Gyration
2.86554
Shadow Xyfrac
0.61466
Shadow Xzfrac
0.64731
Shadow Yzfrac
0.69301
Strain Energy
87.5
Es Count Ss Ch2
1
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
418.199
Molecular Sasa
646.678
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.9637
Shadow Ylength
11.9816
Shadow Zlength
6.18562
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@@]1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3
Molecular Savol
561.24
Molecule Weight
508.61
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
79
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.866353
Admet Solubility
-5.049
Canonical Smiles
CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3
Herb Alias Names
Schisantherin A58546-56-8Gomisin CSchizantherin ACHEMBL404875UNII-873480KS4A873480KS4ACHEBI:9048(5S,6S,7S)-6-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yl benzoate
Minimized Energy
68.31
Molecular Weight
418.200508.210536.200
Molecular Volume
357358.43368
Molecular Weight
418.48536.6 g/mol537
Molecule Formula
C30H32O9
Num Macro Chains
0
Molecular Formula
C23H30O7C29H32O8C30H32O9
Molecular Formula
C23H30O7C29H32O8C30H32O9
Molecular Formula
C30H32O9
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
57
Molecular Polar Sasa
117.808
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-4.611
Admet Ext Hepatotoxic
0.864185
Admet Unknown Alog P98
0
Molecular Surface Area
453.63
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
7
Molecular Polar Surface Area
10286.61
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.182
Admet Ext Ppb Applicability#Md
10.0185
Fda Maximum Daily Dose (Fdamdd)
0.0260.2510.453
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.046
Admet Ext Ppb Applicability#Mdpvalue
0.90024
Molecular Fractional Polar Surface Area
0.19
Admet Ext Hepatotoxic Applicability#Md
9.61854
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002669
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.189594
Quantitative Estimate Of Drug Likeness（Qed）
0.4380.4880.760