IngredientID 20625

Gomisin g

C30H32O9

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Herb: 3Ingredient: 1Target: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 20625
Core Entity Id: 26106
Source Entity Count: 1
Preferred Name: Gomisin g
Name En
Pubchem Id: 14992067
Smiles Canonical: O1C([H])([H])Oc(c([H])c2c(c3c(C([H])([H])[C@@](C([H])([H])[H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]2([H])OC(c4c([H])c([H])c([H])c([H])c4[H])=O)c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c3OC([H])([H])[ H])c5OC([H])([H])[H])c15
Molecular Formula: C30H32O9
Molecular Weight: 536.5770
Inchikey: OFDWKHIQKPKRKY-DSASHONVSA-N
Inchi: InChI=1S/C30H32O9/c1-16-12-18-13-20(33-3)24(34-4)26(35-5)22(18)23-19(14-21-25(27(23)36-6)38-15-37-21)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=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@]1(C)O)OC(=O)C5=CC=CC=C5)OCO4)OC)OC)OC)OC
Cas Id
Ob Score: 32.6780
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: 363.0000
Alogp: 5.0000

Names

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

Name

Gomisin G

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Gomisin G

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Gomisin g

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Gomisin g

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

gomisin G

Role

preferred

Source

TCMBank

Preferred

Yes

Name

五味子

Role

TCM_name

Source

TCMBank

Preferred

Name

五味子

Role

TCM_name2

Source

TCMBank

Preferred

Name

Schisandra chinensis

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-Gomisin G

Role

alias

Source

HERB_v2

Preferred

Name

(-)-Gomisin G

Role

alias

Source

itcmdb_public

Preferred

Name

(hydroxy-tetramethoxy-dimethyl-[?]yl) benzoate

Role

alias

Source

itcmdb_public

Preferred

Name

(hydroxy-tetramethoxy-dimethyl-[?]yl) benzoate

Role

alias

Source

HERB_v2

Preferred

Name

62956-48-3

Role

alias

Source

itcmdb_public

Preferred

Name

62956-48-3

Role

alias

Source

HERB_v2

Preferred

Name

6B4CV8T31X

Role

alias

Source

HERB_v2

Preferred

Name

6B4CV8T31X

Role

alias

Source

itcmdb_public

Preferred

Name

Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxole-7,8-diol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, 8-benzoate, (6S,7S,8S,13aS)-

Role

alias

Source

HERB_v2

Preferred

Name

Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxole-7,8-diol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, 8-benzoate, (6S,7S,8S,13aS)-

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL515928

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL515928

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-6B4CV8T31X

Role

alias

Source

HERB_v2

Preferred

Name

UNII-6B4CV8T31X

Role

alias

Source

itcmdb_public

Preferred

Name

[(9S,10S,11S)-10-hydroxy-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-11-yl] benzoate

Role

alias

Source

HERB_v2

Preferred

Name

[(9S,10S,11S)-10-hydroxy-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-11-yl] benzoate

Role

alias

Source

itcmdb_public

Preferred

Name

gomisin g

Role

alias

Source

TCMBank

Preferred

Name

14.收涩药(17-17)

Role

level1_name

Source

TCMBank

Preferred

Name

astringent medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.歛肺涩肠(8-8)

Role

level2_name

Source

TCMBank

Preferred

Name

lung-intestine astringent medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

五味子Schisandra chinensis(-)-Gomisin G(hydroxy-tetramethoxy-dimethyl-[?]yl) benzoate62956-48-36B4CV8T31XBenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxole-7,8-diol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, 8-benzoate, (6S,7S,8S,13aS)-CHEMBL515928UNII-6B4CV8T31X[(9S,10S,11S)-10-hydroxy-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-11-yl] benzoate14.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.

Herb

HBIN028280

Npass

NPC83049

Tcmid

8911

Tcmsp

MOL008974

Sym Map

SMIT10172

Pub Chem

14992067

Tcmbank

TCMBANKIN048755

Etcm Ingredient

Gomisin G

Itcmdb Generated

ITX-INGREDIENT-F5BD52327EDF

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients

Alog P

In Ch I

InChI=1S/C30H32O9/c1-16-12-18-13-20(33-3)24(34-4)26(35-5)22(18)23-19(14-21-25(27(23)36-6)38-15-37-21)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

Smiles

O1C([H])([H])Oc(c([H])c2c(c3c(C([H])([H])[C@@](C([H])([H])[H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]2([H])OC(c4c([H])c([H])c([H])c([H])c4[H])=O)c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c3OC([H])([H])[ H])c5OC([H])([H])[H])c15

37 Flag

C Count

Mol Log P

4.958000000000006

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

OFDWKHIQKPKRKY-DSASHONVSA-N

Ob Score

32.67832.6783409732.678341

Suppress

Tcm Name

五味子

Tcm Name2

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 G.mol2

Num Hdonors

Tcm Name En

Schisandra chinensis

Level1 Name

14.收涩药(17-17)

Level2 Name

2.歛肺涩肠(8-8)

Num H Donors

Drug Likeness

0.438

Num Hacceptors

Level1 Name En

astringent medicinal

Level2 Name En

lung-intestine astringent medicinal

Isomeric Smiles

C[C@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@]1(C)O)OC(=O)C5=CC=CC=C5)OCO4)OC)OC)OC)OC

Molecule Weight

508.61

Num H Acceptors

Canonical Smiles

CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1(C)O)OC(=O)C5=CC=CC=C5)OCO4)OC)OC)OC)OC

Herb Alias Names

62956-48-3(-)-Gomisin GGOMISINGUNII-6B4CV8T31X6B4CV8T31X[(9S,10S,11S)-10-hydroxy-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-11-yl] benzoateBenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxole-7,8-diol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, 8-benzoate, (6S,7S,8S,13aS)-(hydroxy-tetramethoxy-dimethyl-[?]yl) benzoateCHEMBL515928

Molecular Weight

536.200

Molecular Volume

363

Molecular Weight

537

Molecule Formula

C30H32O9

Molecular Formula

C30H32O9

Molecular Formula

C30H32O9

Molecular Formula

C30H32O9

Num Rotatable Bonds

Molecular Polar Surface Area

102

Fda Maximum Daily Dose (Fdamdd)

0.128

Quantitative Estimate Of Drug Likeness（Qed）

0.438