IngredientID 40109

20-glucosylginsenosiderf

C48H82O19

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Herb: 6Ingredient: 1Links: 6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 40109
Core Entity Id: 80214
Source Entity Count: 1
Preferred Name: 20-glucosylginsenosiderf
Name En
Pubchem Id: 6325270
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[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]2([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])C3([H])[H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])[C@]5([H])O[C@@]6([H])[C@]([H])(O[C@@]7([H])[C@]([ H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O7)[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O6)[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[H]
Molecular Formula: C48H82O19
Molecular Weight: 963.1650
Inchikey: FBFMBWCLBGQEBU-PPHIASBESA-N
Inchi: InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-42-38(61)35(58)32(55)26(19-50)64-42)22-11-15-46(6)30(22)23(52)16-28-45(5)14-12-29(53)44(3,4)40(45)24(17-47(28,46)7)62-43-39(36(59)33(56)27(20-51)65-43)66-41-37(60)34(57)31(54)25(18-49)63-41/h10,22-43,49-61H,9,11-20H2,1-8H3/t22?,23?,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)(C1CC[C@@]2(C1C(CC3C2(C[C@@H](C4C3(CCC(C4(C)C)O)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)O)O)O)C
Cas Id
Ob Score
Mol Logp: -1.0560
Num H Donors: 13
Num H Acceptors: 19
Num Rotatable Bonds: 13
Drug Likeness: 0.0770
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

20-Glucosylginsenoside Rf

Role

preferred

Source

TCMBank

Preferred

Yes

Name

20-Glucosylginsenoside Rf

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

20-Glucosylginsenoside Rf

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

20-glucosylginsenosiderf

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

20-glucosylginsenosiderf

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

ginsenoside rd;20-glucosylginsenosiderf;20-glucosylginsenosiderf

Role

preferred

Source

TCMBank

Preferred

Yes

Name

人参; 竹节三七

Role

TCM_name

Source

TCMBank

Preferred

Name

REN SHEN; ZHU JIE SAN QI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Ginseng; Japanese Ginseng

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(6S,14R)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

20-glucosylginsenoside rf

Role

alias

Source

TCMBank

Preferred

Name

AC1O3DDF

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

20-Glucosylginsenoside Rfginsenoside rd;20-glucosylginsenosiderf;20-glucosylginsenosiderf人参; 竹节三七REN SHEN; ZHU JIE SAN QIGinseng; Japanese Ginseng(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(6S,14R)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triolAC1O3DDF

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN003404

Npass

NPC176361

Tcmid

256698754

Sym Map

SMIT15637SMIT18924

Pub Chem

6325270

Tcmbank

TCMBANKIN053810TCMBANKIN058861

Etcm Ingredient

20-Glucosylginsenoside Rf

Itcmdb Generated

ITX-INGREDIENT-0CCCD6434346ITX-INGREDIENT-7159B8DBC788ITX-INGREDIENT-E7F1AA7EFA27ITX-INGREDIENT-FCB06B95194B

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-42-38(61)35(58)32(55)26(19-50)64-42)22-11-15-46(6)30(22)23(52)16-28-45(5)14-12-29(53)44(3,4)40(45)24(17-47(28,46)7)62-43-39(36(59)33(56)27(20-51)65-43)66-41-37(60)34(57)31(54)25(18-49)63-41/h10,22-43,49-61H,9,11-20H2,1-8H3/t22?,23?,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

963.1650000000009

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[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]2([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])C3([H])[H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])[C@]5([H])O[C@@]6([H])[C@]([H])(O[C@@]7([H])[C@]([ H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O7)[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O6)[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[H]CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)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)CO)O)O)O)C

Mol Log P

-1.055999999999993

Version

v1v1,v2

In Ch Ikey

FBFMBWCLBGQEBU-PPHIASBESA-N

Suppress

Tcm Name

人参; 竹节三七

Tcm Name2

REN SHEN; ZHU JIE SAN QI

Mol2 Path

/TCM_database/2003_3d_all/3452.mol2

Reference

2, 4610

Num Hdonors

Tcm Name En

Ginseng; Japanese Ginseng

Drug Likeness

0.077

Num Hacceptors

Isomeric Smiles

CC(=CCC[C@@](C)(C1CC[C@@]2(C1C(CC3C2(C[C@@H](C4C3(CCC(C4(C)C)O)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)O)O)O)C

Canonical Smiles

CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)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)CO)O)O)O)C

Molecular Weight

962.550

Molecular Weight

947.15

Molecule Formula

C48H82O19

Molecular Formula

C48H82O19

Molecular Formula

C48H82O18C48H82O19

Molecular Formula

C48H82O19

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.003

Quantitative Estimate Of Drug Likeness（Qed）

0.077