IngredientID 20897

Gypenoside xli

C42H72O13

Relationship Network

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Herb: 2Ingredient: 1Target: 3Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 20897
Core Entity Id: 26410
Source Entity Count: 1
Preferred Name: Gypenoside xli
Name En
Pubchem Id: 11968560
Smiles Canonical: C1([H])([H])C([H])([H])[C@@](C([H])([H])O[H])([C@@]([H])(C([H])([H])C([H])([H])[C@]([H])([C@@]([H])([C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H])([H ])C2([H])[H])[C@@]23C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[C@@]5([H])[C@]([H])(O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C @]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O6)[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O5
Molecular Formula: C42H72O13
Molecular Weight: 1095.2800
Inchikey: GWGMUMCHLXLHTC-QWTSXOHBSA-N
Inchi: InChI=1S/C53H90O23/c1-22(2)9-8-14-53(7,76-48-44(68)40(64)37(61)31(73-48)21-69-46-42(66)38(62)34(58)28(18-54)70-46)25-13-16-52(6)33(25)27(57)17-26-23-10-11-32(50(3,4)24(23)12-15-51(26,52)5)74-49-45(41(65)36(60)30(20-56)72-49)75-47-43(67)39(63)35(59)29(19-55)71-47/h9,23-49,54-68H,8,10-21H2,1-7H3/t23?,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+,51?,52?,53?/m1/s1
Isomeric Smiles: CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C
Cas Id: 94705-67-6
Ob Score: 11.1217
Mol Logp: -2.5927
Num H Donors: 15
Num H Acceptors: 23
Num Rotatable Bonds: 16
Drug Likeness: 0.0560
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Gypenoside L_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Gypenoside Xli_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Gypenoside L_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Gypenoside L_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Gypenoside XLI

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Gypenoside XLI

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Gypenoside XLI_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Gypenoside Xli

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Gypenoside Xli_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Gypenoside l_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Gypenoside l_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Gypenoside xli

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Gypenoside xli

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Gypenoside xli_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Gypenoside xli_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

绞股蓝

Role

TCM_name

Source

TCMBank

Preferred

Name

JIAO GU LAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Fiveleaf Gynostemma

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Gypenoside LVII_qt

Role

alias

Source

TCMBank

Preferred

Name

Gypenoside LVII_qt

Role

alias

Source

HERB_v2

Preferred

Name

Gypenoside LVII_qt

Role

alias

Source

itcmdb_public

Preferred

Name

Gypenoside LVI_qt

Role

alias

Source

HERB_v2

Preferred

Name

Gypenoside LVI_qt

Role

alias

Source

TCMBank

Preferred

Name

Gypenoside LVI_qt

Role

alias

Source

itcmdb_public

Preferred

Name

Gypenoside LXVI_qt

Role

alias

Source

TCMBank

Preferred

Name

Gypenoside LXVI_qt

Role

alias

Source

HERB_v2

Preferred

Name

Gypenoside LXVI_qt

Role

alias

Source

itcmdb_public

Preferred

Name

Gypenoside LXXVII_qt

Role

alias

Source

itcmdb_public

Preferred

Name

Gypenoside LXXVII_qt

Role

alias

Source

TCMBank

Preferred

Name

Gypenoside LXXVII_qt

Role

alias

Source

HERB_v2

Preferred

Name

Gypenoside XLIII_qt

Role

alias

Source

HERB_v2

Preferred

Name

Gypenoside XLIII_qt

Role

alias

Source

TCMBank

Preferred

Name

Gypenoside XLIII_qt

Role

alias

Source

itcmdb_public

Preferred

Name

Gypenoside XLII_qt

Role

alias

Source

itcmdb_public

Preferred

Name

Gypenoside XLII_qt

Role

alias

Source

HERB_v2

Preferred

Name

Gypenoside XLII_qt

Role

alias

Source

TCMBank

Preferred

Name

Gypenoside XLIV_qt

Role

alias

Source

itcmdb_public

Preferred

Name

Gypenoside XLIV_qt

Role

alias

Source

TCMBank

Preferred

Name

Gypenoside XLIV_qt

Role

alias

Source

HERB_v2

Preferred

Name

Gypenoside XLVII_qt

Role

alias

Source

itcmdb_public

Preferred

Name

Gypenoside XLVII_qt

Role

alias

Source

TCMBank

Preferred

Name

Gypenoside XLVII_qt

Role

alias

Source

HERB_v2

Preferred

Name

Gypenoside XLVI_qt

Role

alias

Source

itcmdb_public

Preferred

Name

Gypenoside XLVI_qt

Role

alias

Source

TCMBank

Preferred

Name

Gypenoside XLVI_qt

Role

alias

Source

HERB_v2

Preferred

Name

Gypenoside XLV_qt

Role

alias

Source

itcmdb_public

Preferred

Name

Gypenoside XLV_qt

Role

alias

Source

TCMBank

Preferred

Name

Gypenoside XLV_qt

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Gypenoside L_QtGypenoside Xli_Qt绞股蓝JIAO GU LANFiveleaf GynostemmaGypenoside LVII_qtGypenoside LVI_qtGypenoside LXVI_qtGypenoside LXXVII_qtGypenoside XLIII_qtGypenoside XLII_qtGypenoside XLIV_qtGypenoside XLVII_qtGypenoside XLVI_qtGypenoside XLV_qt

Cross References

Trusted external identifiers retained for this final record.

Cas

90129-59-294705-67-6

Herb

HBIN028625HBIN028672HBIN028675

Npass

NPC10798

Tcmid

91499150

Tcmsp

MOL009894MOL009944MOL009945MOL009946

Sym Map

SMIT10974SMIT11024SMIT11025SMIT11026

Pub Chem

11968560

Tcmbank

TCMBANKIN020193TCMBANKIN025475TCMBANKIN050864

Etcm Ingredient

Gypenoside XLI

Itcmdb Generated

ITX-INGREDIENT-4A17CB178F92ITX-INGREDIENT-73AA5D4BD546

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C53H90O23/c1-22(2)9-8-14-53(7,76-48-44(68)40(64)37(61)31(73-48)21-69-46-42(66)38(62)34(58)28(18-54)70-46)25-13-16-52(6)33(25)27(57)17-26-23-10-11-32(50(3,4)24(23)12-15-51(26,52)5)74-49-45(41(65)36(60)30(20-56)72-49)75-47-43(67)39(63)35(59)29(19-55)71-47/h9,23-49,54-68H,8,10-21H2,1-7H3/t23?,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+,51?,52?,53?/m1/s1

Mol Wt

1095.280000000001

Cas Id

94705-67-6

Smiles

C1([H])([H])C([H])([H])[C@@](C([H])([H])O[H])([C@@]([H])(C([H])([H])C([H])([H])[C@]([H])([C@@]([H])([C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H])([H ])C2([H])[H])[C@@]23C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[C@@]5([H])[C@]([H])(O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C @]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O6)[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O5

Mol Log P

-2.592699999999984

Version

v1,v2

In Ch Ikey

GWGMUMCHLXLHTC-QWTSXOHBSA-N

Ob Score

11.1216698811.12166988;6.17067964129.61129.61147229.6114722129.64763129.6476312329.648

Suppress

Tcm Name

绞股蓝

Tcm Name2

JIAO GU LAN

Mol2 Path

/TCM_database/2003_3d_all/3659.mol2

Reference

Num Hdonors

Tcm Name En

Fiveleaf Gynostemma

Drug Likeness

0.056

Num Hacceptors

Isomeric Smiles

CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C

Molecule Weight

446.79460.82785.14

Canonical Smiles

CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C

Herb Alias Names

Gypenoside XLVII_qtGypenoside LXVI_qtGypenoside XLV_qtGypenoside XLIII_qtGypenoside XLVI_qtGypenoside XLIV_qtGypenoside LVI_qtGypenoside XLII_qtGypenoside LVII_qtGypenoside LXXVII_qt

Molecular Weight

784.500

Molecular Weight

1125.29785.01

Molecular Formula

C42H72O13

Molecular Formula

C42H72O13C54H92O24

Molecular Formula

C42H72O13C53H90O23C54H92O24

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.068

Quantitative Estimate Of Drug Likeness（Qed）

0.109