IngredientID 19192

F-gitonin

C50H82O23

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 19192
Core Entity Id: 24512
Source Entity Count: 1
Preferred Name: F-gitonin
Name En
Pubchem Id: 44559009
Smiles Canonical: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)C)OC1
Molecular Formula: C50H82O23
Molecular Weight: 1051.1830
Inchikey: AULWDENWMBJIIQ-KHXIKGBRSA-N
Inchi: InChI=1S/C50H82O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-64-44/h19-47,51-63H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24+,25-,26-,27-,28+,29-,30-,31-,32+,33+,34-,35-,36+,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47+,48+,49+,50-/m1/s1
Isomeric Smiles: C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)C)OC1
Cas Id
Ob Score
Mol Logp: -3.2995
Num H Donors: 13
Num H Acceptors: 23
Num Rotatable Bonds: 11
Drug Likeness: 0.0900
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

F-Gitonin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

F-Gitonin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

F-Gitonin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

F-gitonin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

F-gitonin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

f-gitonin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

28591-01-7

Role

alias

Source

itcmdb_public

Preferred

Name

28591-01-7

Role

alias

Source

HERB_v2

Preferred

Name

97MUO7997G

Role

alias

Source

itcmdb_public

Preferred

Name

97MUO7997G

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 249-096-8

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 249-096-8

Role

alias

Source

HERB_v2

Preferred

Name

F-GITONIN [MI]

Role

alias

Source

itcmdb_public

Preferred

Name

F-GITONIN [MI]

Role

alias

Source

HERB_v2

Preferred

Name

F-GITONIN, (-)-

Role

alias

Source

HERB_v2

Preferred

Name

F-GITONIN, (-)-

Role

alias

Source

itcmdb_public

Preferred

Name

GITOGENIN .BETA.-LYCOTETRAOSIDE

Role

alias

Source

itcmdb_public

Preferred

Name

GITOGENIN .BETA.-LYCOTETRAOSIDE

Role

alias

Source

HERB_v2

Preferred

Name

GITOGENIN 3-O-.BETA.-LYCOTETRAOSIDE

Role

alias

Source

itcmdb_public

Preferred

Name

GITOGENIN 3-O-.BETA.-LYCOTETRAOSIDE

Role

alias

Source

HERB_v2

Preferred

Name

Gitonin

Role

alias

Source

itcmdb_public

Preferred

Name

Gitonin

Role

alias

Source

HERB_v2

Preferred

Name

UNII-97MUO7997G

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-97MUO7997G

Role

alias

Source

HERB_v2

Preferred

Name

刺蒺藜

Role

TCM_name

Source

TCMBank

Preferred

Name

CI JI LI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Puncturevine Caltrap

Role

TCM_name_en

Source

TCMBank

Preferred

Name

39937-47-8

Role

alias

Source

itcmdb_public

Preferred

Name

AULWDENWMBJIIQ-KFRXWHRXSA-N

Role

alias

Source

HERB_v2

Preferred

Name

C08900

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:5364

Role

alias

Source

itcmdb_public

Preferred

Name

Q27106733

Role

alias

Source

HERB_v2

Preferred

Name

gitonin

Role

alias

Source

TCMBank

Preferred

Name

Anemarsaponin F

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Anemarsaponin f

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

anemarsaponin f

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

28591-01-797MUO7997GEINECS 249-096-8F-GITONIN [MI]F-GITONIN, (-)-GITOGENIN .BETA.-LYCOTETRAOSIDEGITOGENIN 3-O-.BETA.-LYCOTETRAOSIDEGitoninUNII-97MUO7997G刺蒺藜CI JI LIPuncturevine Caltrap39937-47-8AULWDENWMBJIIQ-KFRXWHRXSA-NC08900CHEBI:5364Q27106733Anemarsaponin F

Cross References

Trusted external identifiers retained for this final record.

Cas

28591-01-7

Herb

HBIN026488HBIN027813HBIN016064

Npass

NPC115165NPC27060

Tcmid

845784581176

Tcmsp

MOL008501MOL004488

Sym Map

SMIT23901SMIT09783SMIT06406SMIT14292

Tcm Id

6797

Pub Chem

44559009441888102586053

Tcmbank

TCMBANKIN000843TCMBANKIN022787TCMBANKIN054740TCMBANKIN012337

Etcm Ingredient

F-GitoninAnemarsaponin F

Itcmdb Generated

ITX-INGREDIENT-355D79AE201AITX-INGREDIENT-F25BDA4305F3ITX-INGREDIENT-33E9F785CAE4ITX-INGREDIENT-47DFBCCC85D7

Attributes

Merged source attributes and domain-specific metadata.

Type

Metabolic ingredients

In Ch I

InChI=1S/C50H82O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-64-44/h19-47,51-63H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24+,25-,26-,27-,28+,29-,30-,31-,32+,33+,34-,35-,36+,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47+,48+,49+,50-/m1/s1

Mol Wt

1051.183000000001

Smiles

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)C)OC1

Mol Log P

-3.299499999999985

Version

In Ch Ikey

AULWDENWMBJIIQ-KHXIKGBRSA-N

Suppress

Tcm Name

刺蒺藜

Tcm Name2

CI JI LI

Mol2 Path

/TCM_database/2003_3d_all/3389.mol2

Reference

706

Num Hdonors

Tcm Name En

Puncturevine Caltrap

Drug Likeness

0.09

Num Hacceptors

Isomeric Smiles

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)C)OC1

Molecule Weight

757.03

Canonical Smiles

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)C)OC1

Herb Alias Names

Gitonin28591-01-7UNII-97MUO7997G97MUO7997GEINECS 249-096-8F-GITONIN [MI]F-GITONIN, (-)-GITOGENIN .BETA.-LYCOTETRAOSIDEGITOGENIN 3-O-.BETA.-LYCOTETRAOSIDE

Molecular Weight

1050.520

Molecular Weight

1051.2 g/mol

Molecule Formula

C50H82O23

Molecular Formula

C50H82O23

Molecular Formula

C50H82O23

Molecular Formula

C50H82O23

Num Rotatable Bonds

Link Ingredient Id

6406.0

Fda Maximum Daily Dose (Fdamdd)

0.019

Quantitative Estimate Of Drug Likeness（Qed）

0.090