IngredientID 20939

Gypenoside xvii

C48H82O18

Relationship Network

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

Click a node to open it in a new tab

Herb: 8Ingredient: 1Target: 7Links: 15

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 20939
Core Entity Id: 26457
Source Entity Count: 1
Preferred Name: Gypenoside xvii
Name En
Pubchem Id: 44584555
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])([C@@]([H])([C@](O[C@]([H])(O[C@]([H])(C([H])([H])O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@]( [H])(O[H])[C@@]2([H])O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]3([H])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])C4([H])[H])[C@@]45C([H])([H])[H])[C@ @]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]6([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]7([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H]
Molecular Formula: C48H82O18
Molecular Weight: 947.1660
Inchikey: ZRBFCAALKKNCJG-SJYBZOGZSA-N
Inchi: InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)37(57)34(54)27(64-43)21-61-41-38(58)35(55)32(52)25(19-49)62-41)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)36(56)33(53)26(20-50)63-42/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,45-,46+,47+,48-/m0/s1
Isomeric Smiles: CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C
Cas Id
Ob Score: 3.5142
Mol Logp: -0.0268
Num H Donors: 12
Num H Acceptors: 18
Num Rotatable Bonds: 13
Drug Likeness: 0.0850
Polar Surface Area: 298.0000
Molecular Volume: 660.0000
Alogp: 1.0000

Names

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

Name

Gypenoside Xvii

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Gypenoside xvii

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Gypenoside xvii

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Gypenoside xvii

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

gypenoside XVII

Role

preferred

Source

TCMBank

Preferred

Yes

Name

三七

Role

TCM_name

Source

TCMBank

Preferred

Name

Panax notoginseng

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3beta,12beta)-20-((6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl)oxy)-12-hydroxydammar-24-en-3-yl beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

(3beta,12beta)-20-{[6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}-12-hydroxydammar-24-en-3-yl beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

80321-69-3

Role

alias

Source

HERB_v2

Preferred

Name

80321-69-3

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:77155

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:77155

Role

alias

Source

HERB_v2

Preferred

Name

GYPENOSIDE-XVII

Role

alias

Source

itcmdb_public

Preferred

Name

GYPENOSIDE-XVII

Role

alias

Source

HERB_v2

Preferred

Name

Ginsenoside XVII

Role

alias

Source

HERB_v2

Preferred

Name

Ginsenoside XVII

Role

alias

Source

itcmdb_public

Preferred

Name

Gynosaponin S

Role

alias

Source

HERB_v2

Preferred

Name

Gynosaponin S

Role

alias

Source

itcmdb_public

Preferred

Name

Gyp-17

Role

alias

Source

itcmdb_public

Preferred

Name

Gyp-17

Role

alias

Source

HERB_v2

Preferred

Name

Gypenoside XVII

Role

alias

Source

TCMBank

Preferred

Name

MFCD10566703

Role

alias

Source

HERB_v2

Preferred

Name

MFCD10566703

Role

alias

Source

itcmdb_public

Preferred

Name

7.止血药(25-26)

Role

level1_name

Source

TCMBank

Preferred

Name

hemostatic medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.化瘀止血药(5-5)

Role

level2_name

Source

TCMBank

Preferred

Name

stasis-resolving hemostatic medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

三七Panax notoginseng(3beta,12beta)-20-((6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl)oxy)-12-hydroxydammar-24-en-3-yl beta-D-glucopyranoside(3beta,12beta)-20-{[6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}-12-hydroxydammar-24-en-3-yl beta-D-glucopyranoside80321-69-3CHEBI:77155GYPENOSIDE-XVIIGinsenoside XVIIGynosaponin SGyp-17MFCD105667037.止血药(25-26)hemostatic medicinal2.化瘀止血药(5-5)stasis-resolving hemostatic medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

80321-69-3

Herb

HBIN028686

Npass

NPC69737

Tcmid

9133

Tcmsp

MOL006752MOL007495MOL009956

Sym Map

SMIT01437SMIT08320SMIT11035

Tcm Id

228283879

Pub Chem

44584555

Tcmbank

TCMBANKIN038189

Etcm Ingredient

Gypenoside xvii

Itcmdb Generated

ITX-INGREDIENT-C4A8627F847B

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)37(57)34(54)27(64-43)21-61-41-38(58)35(55)32(52)25(19-49)62-41)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)36(56)33(53)26(20-50)63-42/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,45-,46+,47+,48-/m0/s1

Mol Wt

947.1660000000007

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])([C@@]([H])([C@](O[C@]([H])(O[C@]([H])(C([H])([H])O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@]( [H])(O[H])[C@@]2([H])O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]3([H])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])C4([H])[H])[C@@]45C([H])([H])[H])[C@ @]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]6([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]7([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H]

37 Flag

C Count

Mol Log P

-0.02679999999999372

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

ZRBFCAALKKNCJG-SJYBZOGZSA-N

Ob Score

3.514155703

Suppress

Tcm Name

三七

Mol2 Path

/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/三七/structure/gypenoside XVII.mol2

Num Hdonors

Tcm Name En

Panax notoginseng

Level1 Name

7.止血药(25-26)

Level2 Name

2.化瘀止血药(5-5)

Num H Donors

Drug Likeness

0.085

Num Hacceptors

Level1 Name En

hemostatic medicinal

Level2 Name En

stasis-resolving hemostatic medicinal

Isomeric Smiles

CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C

Molecule Weight

947.3

Num H Acceptors

Canonical Smiles

CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C

Herb Alias Names

80321-69-3GYPENOSIDE-XVIIGynosaponin SGinsenoside XVIICHEBI:77155(3beta,12beta)-20-{[6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}-12-hydroxydammar-24-en-3-yl beta-D-glucopyranoside(3beta,12beta)-20-((6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl)oxy)-12-hydroxydammar-24-en-3-yl beta-D-glucopyranosideMFCD10566703Gyp-17

Molecular Weight

946.550

Molecular Volume

660

Molecular Weight

947

Molecule Formula

C48H82O18

Molecular Formula

C48H82O18

Molecular Formula

C48H82O18

Molecular Formula

C48H82O18

Num Rotatable Bonds

Link Ingredient Id

1437.0

Num Rotatable Bonds

Molecular Polar Surface Area

298

Fda Maximum Daily Dose (Fdamdd)

0.009

Quantitative Estimate Of Drug Likeness（Qed）

0.085