ITCMDBv1
IngredientID 20620

Gomisin b

C28H34O9

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Herb: 6Ingredient: 1Target: 10Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20620
Core Entity Id
26101
Source Entity Count
1
Preferred Name
Gomisin b
Name En
Pubchem Id
13844273
Smiles Canonical
CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C3=C(C4=C(C=C3CC(C1(C)O)C)OCO4)OC)OC)OC)OC
Molecular Formula
C28H34O9
Molecular Weight
514.5710
Inchikey
BKGUPIVDQHHVMV-RZGKOBFOSA-N
Inchi
InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9-/t15-,26-,28-/m0/s1
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@H]1C2=CC(=C(C(=C2C3=C(C4=C(C=C3C[C@@H]([C@]1(C)O)C)OCO4)OC)OC)OC)OC
Cas Id
58546-55-7
Ob Score
31.9900
Mol Logp
4.6104
Num H Donors
1
Num H Acceptors
9
Num Rotatable Bonds
6
Drug Likeness
0.4370
Polar Surface Area
102.0000
Molecular Volume
361.0000
Alogp
5.0000

Names

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

Name
Schisantherin B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Wuweizi Ester B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gomisin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gomisin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gomisin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gomisin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Schisantherin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Schisantherin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Schisantherin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Schisantherin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Schisantherin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Wuweizi Ester B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Wuweizi ester b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Wuweizi ester b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gomisin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
wuweizi ester b
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);华中五味子;翼梗五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
五味子(北五味子);阿里山五味子;一耕五味子;华中五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
WU WEI ZI;HUA ZHONG WU WEI ZI;YI GENG 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 MagnoIiavine;Orange Magnol iavine;Henry 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 (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
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 (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-BUTENOIC ACID, 2-METHYL-, (5S,6S,7S,13AS)-5,6,7,8-TETRAHYDRO-6-HYDROXY-1,2,3,13-TETRAMETHOXY-6,7-DIMETHYLBENZO[3,4]CYCLOOCTA[1,2-F][1,3]BENZODIOXOL-5-YL ESTER, (2Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-BUTENOIC ACID, 2-METHYL-, (5S,6S,7S,13AS)-5,6,7,8-TETRAHYDRO-6-HYDROXY-1,2,3,13-TETRAMETHOXY-6,7-DIMETHYLBENZO[3,4]CYCLOOCTA[1,2-F][1,3]BENZODIOXOL-5-YL ESTER, (2Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
58546-55-7
Role
alias
Source
HERB_v2
Preferred
No
Name
58546-55-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
97ZTC185XV
Role
alias
Source
HERB_v2
Preferred
No
Name
97ZTC185XV
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81352
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81352
Role
alias
Source
HERB_v2
Preferred
No
Name
Gomisin B
Role
alias
Source
HERB_v2
Preferred
No
Name
Gomisin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Schisandrer B
Role
alias
Source
HERB_v2
Preferred
No
Name
Schisandrer B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Schisantherin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Schisantherin B
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-97ZTC185XV
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-97ZTC185XV
Role
alias
Source
itcmdb_public
Preferred
No
Name
Wuweizi ester B
Role
alias
Source
HERB_v2
Preferred
No
Name
Wuweizi ester B
Role
alias
Source
itcmdb_public
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 BWuweizi Ester B五味子五味子(北五味子);华中五味子;翼梗五味子五味子(北五味子);阿里山五味子;一耕五味子;华中五味子WU WEI ZIWU WEI ZI;HUA ZHONG WU WEI ZI;YI GENG WU WEI ZIChinese MagnoIiavineChinese MagnoIiavine;Orange Magnol iavine;Henry 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 (Z)-2-methylbut-2-enoate2-BUTENOIC ACID, 2-METHYL-, (5S,6S,7S,13AS)-5,6,7,8-TETRAHYDRO-6-HYDROXY-1,2,3,13-TETRAMETHOXY-6,7-DIMETHYLBENZO[3,4]CYCLOOCTA[1,2-F][1,3]BENZODIOXOL-5-YL ESTER, (2Z)-58546-55-797ZTC185XVCHEBI:81352Schisandrer BUNII-97ZTC185XV14.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
58546-55-7
Herb
HBIN028275HBIN043348HBIN048411
Npass
NPC126405NPC16791NPC53669
Tcmid
194742532432232322338906
Tcmsp
MOL005357MOL008969
Sym Map
SMIT07131SMIT15664SMIT26674SMIT27467
Tcm Id
119011912065823874
Pub Chem
13844273167455166438572
Tcmbank
TCMBANKIN003155TCMBANKIN042812TCMBANKIN046992TCMBANKIN051298TCMBANKIN051505
Etcm Ingredient
Gomisin BSchisantherin B
Itcmdb Generated
ITX-INGREDIENT-608D8CB76226ITX-INGREDIENT-76C798A6B216ITX-INGREDIENT-C65E2B329D85ITX-INGREDIENT-C7F7A570DAEBITX-INGREDIENT-F71A4FDD71FFITX-INGREDIENT-F9D1E6F9FD4C

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredientsOther ingredients
Alog P
5
In Ch I
InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9-/t15-,26-,28-/m0/s1
Mol Wt
514.5710000000004
Cas Id
58546-55-7
Smiles
CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C3=C(C4=C(C=C3CC(C1(C)O)C)OCO4)OC)OC)OC)OC[C@]1([H])(OC(\C(=C([H])/C([H])([H])[H])\C([H])([H])[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])O2)c2c3OC([H])([H])[H])c3c(c(OC([H])([H])[H])c(OC([H])( [H])[H])c(OC([H])([H])[H])c4[H])c14c12c([C@]([H])(OC(=O)\C(\C([H])([H])[H])=C([H])/C([H])([H])[H])[C@@](C([H])([H])[H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])c(c([H])c(OC([H])([H])O3)c3c4OC([H])([H])[H])c14)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])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(\C(=C([H])/ C([H])([H])[H])\C([H])([H])[H])=Oc12c(c(OC([H])([H])[H])c3c(OC([H])([H])O3)c1[H])c(c(OC([H])([H])[H])c(OC([H])([H])O4)c4c5[H])c5C([H])([H])[C@]([H])(C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])[C@@]2([H])OC(=O)\C([H])=C(/C([H])([H])[H] )\C([H])([H])[H]
37 Flag
37
C Count
28
Mol Log P
4.610400000000004
N Count
0
O Count
9
P Count
0
S Count
0
Version
v1,v2v2
In Ch Ikey
BKGUPIVDQHHVMV-RZGKOBFOSA-N
Ob Score
31.9931.99042428
Suppress
01
Tcm Name
五味子五味子(北五味子);华中五味子;翼梗五味子五味子(北五味子);阿里山五味子;一耕五味子;华中五味子
Tcm Name2
WU WEI ZIWU WEI ZI;HUA ZHONG WU WEI ZI;YI GENG WU WEI ZI五味子
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 B.mol2/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/五味子/五味子/Structure/schisantherin B.mol2/TCM_database/2003_3d_all/3523.mol2/TCM_database/2003_3d_all/7580.mol2/TCM_database/2003_3d_all/8986.mol2
Reference
24, 6586
Num Hdonors
1
Tcm Name En
Chinese MagnoIiavineChinese MagnoIiavine;Orange Magnol iavine;Henry MagnoIiavineSchisandra chinensis
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
Num H Donors
1
Drug Likeness
0.437
Num Hacceptors
9
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@H]1C2=CC(=C(C(=C2C3=C(C4=C(C=C3C[C@@H]([C@]1(C)O)C)OCO4)OC)OC)OC)OC
Molecule Weight
514.62
Num H Acceptors
9
Canonical Smiles
CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C3=C(C4=C(C=C3CC(C1(C)O)C)OCO4)OC)OC)OC)OC
Herb Alias Names
Schisantherin B58546-55-7Wuweizi ester BSchisandrer B97ZTC185XVUNII-97ZTC185XVCHEBI:813522-BUTENOIC ACID, 2-METHYL-, (5S,6S,7S,13AS)-5,6,7,8-TETRAHYDRO-6-HYDROXY-1,2,3,13-TETRAMETHOXY-6,7-DIMETHYLBENZO[3,4]CYCLOOCTA[1,2-F][1,3]BENZODIOXOL-5-YL ESTER, (2Z)-(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 (Z)-2-methylbut-2-enoate
Molecular Weight
514.220
Molecular Volume
361366
Molecular Weight
514.6 g/mol515
Molecule Formula
C28H34O9
Molecular Formula
C28H34O9
Molecular Formula
C27H30O9C28H34O9
Molecular Formula
C28H34O9
Num Rotatable Bonds
6
Link Ingredient Id
7131.0
Num Rotatable Bonds
7
Molecular Polar Surface Area
102
Fda Maximum Daily Dose (Fdamdd)
0.2610.962
Quantitative Estimate Of Drug Likeness（Qed）
0.4360.437