ITCMDBv1
IngredientID 12286

Gomisin-a

C23H28O7

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Experiment: 1Herb: 12Ingredient: 1Reference: 2Target: 13Links: 28
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12286
Core Entity Id
16824
Source Entity Count
1
Preferred Name
Gomisin-a
Name En
Pubchem Id
15608605
Smiles Canonical
COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@@](C)(O)C2
Molecular Formula
C23H28O7
Molecular Weight
416.4700
Inchikey
YEFOAORQXAOVJQ-RZFZLAGVSA-N
Inchi
InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3
Isomeric Smiles
CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)OC)OC)OC
Cas Id
58546-54-6
Ob Score
28.5227
Mol Logp
3.6024
Num H Donors
1
Num H Acceptors
7
Num Rotatable Bonds
4
Drug Likeness
0.7420
Polar Surface Area
75.6100
Molecular Volume
308.0000
Alogp
3.0000

Names

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

Name
Besigomsin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gomisin A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Schisandrin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Schisandrol B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Schizandrin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Schizandrol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Besigomsin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Besigomsin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Besigomsin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Besigomsin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Besigomsin; wuweizi alcohol b; Gomisin-A; schisandrol b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gomisin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gomisin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gomisin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gomisin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gomisin-A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Schisandrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Schisandrin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Schisandrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Schisandrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Schisandrol B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Schisandrol B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Schisandrol B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Schisandrol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Schisandrol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Schizandrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Schizandrin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Schizandrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Schizandrol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Schizandrol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Schizandrol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Schizandrol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Schizandrol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Schizandrol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Schizandrol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Schizandrol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
schisandrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
schizandrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
schizandrol B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
北五味子;内南五味子;五味子;人参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
胡卢巴; 五味子(北五味子)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HU LU BA; WU WEI ZI
Role
TCM_name2
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 MagnoIiavine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Chinese Magnoliavine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Common Fenugreek; Chinese MagnoIiavine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Schisandra chinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(6R)-1,2,3,13-Tetramethoxy-6,7beta-dimethyl-5,6,7,8-tetrahydrobenzo[3,4]cycloocta[1,2-f][1,3]benzodioxol-6beta-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(6R)-1,2,3,13-Tetramethoxy-6,7beta-dimethyl-5,6,7,8-tetrahydrobenzo[3,4]cycloocta[1,2-f][1,3]benzodioxol-6beta-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
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-6-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
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-6-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-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-9-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-9-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
58546-54-6
Role
alias
Source
HERB_v2
Preferred
No
Name
58546-54-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
7432-28-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
7432-28-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948318
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS032948318
Role
alias
Source
TCMBank
Preferred
No
Name
Besigomsin
Role
alias
Source
HERB_v2
Preferred
No
Name
Besigomsin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Besigomsin [INN]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Besigomsin [INN]
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1159658
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1159658
Role
alias
Source
SymMap_v2
Preferred
No
Name
Gomisin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Gomisin A
Role
alias
Source
SymMap_v2
Preferred
No
Name
Gomisin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gomisin A
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00905761
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00905761
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00183134-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00183134-01
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2109595
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2109595
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHIZANDRINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHIZANDRINE
Role
alias
Source
HERB_v2
Preferred
No
Name
Schisandrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Schisandrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Schisandrin,(S)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Schisandrin,(S)
Role
alias
Source
HERB_v2
Preferred
No
Name
Schisandrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Schisandrine
Role
alias
Source
HERB_v2
Preferred
No
Name
Schisandrol A
Role
alias
Source
HERB_v2
Preferred
No
Name
Schisandrol A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Schisandrol B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Schisandrol B
Role
alias
Source
HERB_v2
Preferred
No
Name
Schisantherinol B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Schisantherinol B
Role
alias
Source
HERB_v2
Preferred
No
Name
Schizandrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Schizandrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Schizandrol A
Role
alias
Source
HERB_v2
Preferred
No
Name
Schizandrol A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Schizandrol B
Role
alias
Source
HERB_v2
Preferred
No
Name
Schizandrol B
Role
alias
Source
itcmdb_public
Preferred
No
Name
TJN-101
Role
alias
Source
itcmdb_public
Preferred
No
Name
TJN-101
Role
alias
Source
HERB_v2
Preferred
No
Name
Wuweizi alcohol A
Role
alias
Source
HERB_v2
Preferred
No
Name
Wuweizi alcohol A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Wuweizi alcohol B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Wuweizi alcohol-B
Role
alias
Source
HERB_v2
Preferred
No
Name
Wuweizichun A
Role
alias
Source
HERB_v2
Preferred
No
Name
Wuweizichun A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Wuweizichun B
Role
alias
Source
HERB_v2
Preferred
No
Name
Wuweizichun B
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC11616528
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC11616528
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZWRRJEICIPUPHZ-DAOPMYJZSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZWRRJEICIPUPHZ-DAOPMYJZSA-N
Role
alias
Source
SymMap_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.

BesigomsinGomisin ASchisandrinSchisandrol BSchizandrinSchizandrolBesigomsin; wuweizi alcohol b; Gomisin-A; schisandrol bSchizandrol aSchizandrol b五味子北五味子;内南五味子;五味子;人参胡卢巴; 五味子(北五味子)HU LU BA; WU WEI ZIWU WEI ZIChinese MagnoIiavineChinese MagnoliavineCommon Fenugreek; Chinese MagnoIiavineSchisandra chinensis(6R)-1,2,3,13-Tetramethoxy-6,7beta-dimethyl-5,6,7,8-tetrahydrobenzo[3,4]cycloocta[1,2-f][1,3]benzodioxol-6beta-ol1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-6-ol3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-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-9-ol58546-54-67432-28-2AKOS032948318Besigomsin [INN]CHEMBL1159658MFCD00905761NCGC00183134-01SCHEMBL2109595SCHIZANDRINESchisandrin,(S)SchisandrineSchisandrol ASchisantherinol BTJN-101Wuweizi alcohol AWuweizi alcohol BWuweizi alcohol-BWuweizichun AWuweizichun BZINC11616528ZWRRJEICIPUPHZ-DAOPMYJZSA-N14.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
58546-54-661281-38-7
Hit
C0724C1176
Herb
HBIN017937HBIN028273HBIN028274HBIN043326HBIN043331HBIN043359HBIN043362HBIN043363HBIN043364HBIN048409
Npass
NPC102256NPC113862NPC148699NPC201404NPC22782NPC290714NPC53722
Tcmid
1945924380304483223132890335198905
Tcmsp
MOL000487MOL000488MOL004381MOL005604MOL008968
Sym Map
SMIT03081SMIT03082SMIT06309SMIT10167SMIT15663SMIT26670SMIT26678SMIT27650
Tcm Id
1187119420119228022424399
Pub Chem
1560860523915300166230016644680764680786344706878171307574
Tcmbank
TCMBANKIN013882TCMBANKIN021279TCMBANKIN037111TCMBANKIN039937TCMBANKIN050111TCMBANKIN051297TCMBANKIN057196TCMBANKIN060416TCMBANKIN060423
Etcm Ingredient
BesigomsinGomisin ASchisandrinSchisandrol BSchizandrol
Itcmdb Generated
ITX-INGREDIENT-18D1F2DF3975ITX-INGREDIENT-1C6C9811400BITX-INGREDIENT-2C566B9CEAE7ITX-INGREDIENT-335174340828ITX-INGREDIENT-82FBA52A4B58ITX-INGREDIENT-86F68AF74931ITX-INGREDIENT-8B8F11A64C59ITX-INGREDIENT-A3CCC5E52AD2ITX-INGREDIENT-A475303C146AITX-INGREDIENT-AFD841F1F5ABITX-INGREDIENT-C4906ED01D92ITX-INGREDIENT-CBBAB3B4E87BITX-INGREDIENT-D3A9A054B202ITX-INGREDIENT-EC30DE692663

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.57355
Jx
2.05519
Jy
2.17276
Bic
0.67611
Cic
1.33333
Phi
5.71489
Sic
0.72827
Log D
3.851
Sc 0
30
Sc 1
33
Sc 2
50
Type
Blood ingredientsBlood ingredients,Other ingredientsOther ingredients
Alog P
33.8514
Chi 0
21.629
Chi 1
14.3552
Chi 2
13.2152
In Ch I
InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23-/m0/s1InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3/t13-,24-/m0/s1
Mol Wt
416.4700000000002432.5130000000002
Pmi X
406.452411.024416.573
Cas Id
58546-54-6
Energy
127.06147.79163.3
Sc 3 C
15
Sc 3 P
73
Smiles
C1([H])([H])Oc(c([H])c(C([H])([H])[C@@](C([H])([H])[H])([H])[C@@](C([H])([H])[H])(O[H])C([H])([H])c(c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2OC([H])([H])[H])c23)c3c4OC([H])([H])[H])c4O1CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)OC)OC)OCCC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1(C)O)OC)OC)OC)OC)OCO3CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C3C(=CC(C1(C)O)C)C=C4C(=C3OC)OCO4)OC)OC)OCc1(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c(C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])c(c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2OC([H])([H])[H])c23)c3c1OC([H])([H ])[H]c1(OC([H])([H])[H])c([H])c(C([H])([H])[C@@](C([H])([H])[H])([H])[C@@](C([H])([H])[H])(O[H])C([H])([H])C(C([H])=C(OC([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]2([H])OC([H])([H])[H])=C23)c3c(OC([H])( [H])[H])c1OC([H])([H])[H]c1(OC([H])([H])[H])c([H])c(C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])c(c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2OC([H])([H])[H])c23)c3c(OC([H])([H])[H])c1OC([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@@](C([H])([H])[H])([H])[C@](O[H])(C([H])([H])[H])C2([H])[H]
Zagreb
166
37 Flag
37
Chi 3 C
2.68782
Chi 3 P
11.8734
Chi V 0
18.2501
Chi V 1
9.89833
Chi V 2
7.99629
C Count
2324
Kappa 1
23.168
Kappa 2
9.0944
Kappa 3
3.97222
Mol Log P
3.6024000000000033.890900000000003
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1v1,v2v2
Alog P Mr
111.074
Chi 3 Ch
0
Dipole X
3.202793.223275.98217
Dipole Y
-0.59944-5.64759-5.68719
Dipole Z
-0.41048-0.479930.17574
Iac Mean
1.40454
In Ch Ikey
YEFOAORQXAOVJQ-RZFZLAGVSA-NYEFOAORQXAOVJQ-UHFFFAOYSA-NZWRRJEICIPUPHZ-MYODQAERSA-NZWRRJEICIPUPHZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
28.5226583628.522658; 30.69375328.52330.6937534330.6947.6972938.2968.2961768249.1019.101081427
Suppress
0
Tcm Name
五味子北五味子;内南五味子;五味子;人参胡卢巴; 五味子(北五味子)
Admet Bbb
-0.141
Chi V 3 C
1.43784
Chi V 3 P
6.20311
Es Sum D O
0
Es Sum T N
0
E Adj Equ
481.926
E Adj Mag
664.386
Hba Count
6
Hbd Count
0
Iac Total
81.4635
Jurs Rasa
0.817620.819360.82761
Jurs Rncg
0.14729
Jurs Rncs
5.46075.492265.52383
Jurs Rpcg
0.13598
Jurs Rpcs
6.798526.83136
Jurs Rpsa
0.172380.180630.18237
Jurs Sasa
579.29580.113582.82
Jurs Tasa
475.324476.531479.43
Jurs Tpsa
104.789106.28999.8602
Num Atoms
30
Num Bonds
33
Num Rings
4
Shadow Xy
104.892105.167105.535
Shadow Xz
58.810661.351861.5217
Shadow Yz
54.107354.754554.7734
Shadow Nu
2.323412.336482.36992
Tcm Name2
HU LU BA; WU WEI ZIWU WEI ZI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/gomisin A.mol2/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/五味子/五味子/Structure/schisandrin.mol2/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/五味子/五味子/Structure/schizandrin.mol2/TCM_database/2003_3d_all/3522.mol2/TCM_database/2003_3d_all/7569.mol2/TCM_database/2007_3d_all/19474.mol2
Reference
24, 6, 5885343, 5508
Chi V 3 Ch
0
Dipole Mag
6.01476.510256.54996
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
11.293
Es Sum Ss O
34.244
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.3943
Kappa 2 Am
8.01368
Kappa 3 Am
3.40027
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
3.869
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.852
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
10.272
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
56.258259.931978.6277
Jurs Dpsa 3
62.384363.939464.583
Jurs Fnsa 1
0.432130.448340.45173
Jurs Fnsa 2
-1.14265-1.18552-1.19448
Jurs Fnsa 3
-0.07053-0.07348-0.07408
Jurs Fpsa 1
0.548260.551650.56786
Jurs Fpsa 2
0.639950.643910.66283
Jurs Fpsa 3
0.036730.036740.03716
Jurs Pnsa 1
250.331260.09263.281
Jurs Pnsa 2
-661.925-687.73-696.167
Jurs Pnsa 3
-40.8554-42.6229-43.1715
Jurs Ppsa 1
319.539320.022328.959
Jurs Ppsa 3
21.316521.411421.5289
Jurs Wnsa 1
145.014150.882153.445
Jurs Wnsa 2
-383.446-398.961-405.74
Jurs Wnsa 3
-23.6671-24.7261-25.1612
Jurs Wpsa 1
185.649186.234190.562
Jurs Wpsa 3
12.36612.471512.479
Num Pi Bonds
0
Tcm Name En
Chinese MagnoIiavineChinese MagnoliavineCommon Fenugreek; Chinese MagnoIiavineSchisandra 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
1.181
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.02
Es Sum Sss Nh
0
Es Sum Ssss C
-0.944
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
1
Admet Alog P98
3.851
Admet Ext Ppb
3.23188
Drug Likeness
0.7420.816
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
3.515993.517243.52262
Shadow Xyfrac
0.586010.588390.59036
Shadow Xzfrac
0.65620.657510.65791
Shadow Yzfrac
0.709670.713620.72079
Strain Energy
77.3280.3387.92
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
416.184
Molecular Sasa
632.096
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.470714.744314.8661
Shadow Ylength
12.090712.114212.3103
Shadow Zlength
6.193346.272796.34596
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Admet Bbb Level
2
Isomeric Smiles
CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)OC)OC)OCCC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1(C)O)OC)OC)OC)OC)OCO3C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@]1(C)O)OC)OC)OC)OC)OC)OCC[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@]1(C)O)OC)OC)OC)OC)OCO3
Molecular Savol
549.562
Molecule Weight
388.5416.51
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.34486
Admet Solubility
-5.398
Canonical Smiles
CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)OC)OC)OCCC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1(C)O)OC)OC)OC)OC)OCO3
Herb Alias Names
Gomisin ASchisandrol BSchizandrol BWuweizichun B58546-54-6Wuweizi alcohol BTJN-101Schisantherinol BBesigomsin [INN]
Minimized Energy
46.7370.4775.38
Molecular Weight
416.180432.210
Molecular Volume
308311347.11348.14348.48
Molecular Weight
416.464416.46g/mol432.51g/mol433435514.6 g/mol
Molecule Formula
C23H28O6C23H28O7C24H32O7
Num Macro Chains
0
Molecular Formula
C23H28O7C24H32O7
Molecular Formula
C23H28O7C24H32O7C24H34O7C28H34O9
Molecular Formula
C23H28O7C24H32O7
Num Rotatable Bonds
46
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
46
Molecular Polar Sasa
88.3371
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.568
Admet Ext Hepatotoxic
2.93641
Admet Unknown Alog P98
0
Molecular Surface Area
439.69
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
75.6176
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.139
Admet Ext Ppb Applicability#Md
9.88573
Fda Maximum Daily Dose (Fdamdd)
0.0410.0840.2000.236
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.0841
Admet Ext Ppb Applicability#Mdpvalue
0.928677
Molecular Fractional Polar Surface Area
0.171
Admet Ext Hepatotoxic Applicability#Md
10.481
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002457
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.02825
Quantitative Estimate Of Drug Likeness（Qed）
0.7420.816