IngredientID 27996

Notoginsenoside r1

C47H80O18

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

Experiment: 1Herb: 12Ingredient: 1Meta-analysis: 1Reference: 4Target: 6Links: 24

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 27996
Core Entity Id: 34304
Source Entity Count: 1
Preferred Name: Notoginsenoside r1
Name En
Pubchem Id: 441934
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@](C([H])([H])[H])(C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])O[C@@]2([H]) O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[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])O[C@]([H])(C([H])([H])O[H] )[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[H]
Molecular Formula: C47H80O18
Molecular Weight: 933.1390
Inchikey: LLPWNQMSUYAGQI-OOSPGMBYSA-N
Inchi: InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,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+,44+,45+,46+,47-/m0/s1
Isomeric Smiles: CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](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](CO6)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: 80418-24-2
Ob Score: 4.2706
Mol Logp: -0.4169
Num H Donors: 12
Num H Acceptors: 18
Num Rotatable Bonds: 12
Drug Likeness: 0.0870
Polar Surface Area: 298.0000
Molecular Volume: 642.0000
Alogp: 0.0000

Names

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

Name

Notoginsenoside R1

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Notoginsenoside R1

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Notoginsenoside R1

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Notoginsenoside r1

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Notoginsenoside r1

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

人蔘

Role

TCM_name

Source

TCMBank

Preferred

Name

Panax ginseng

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(20S)-ginsenoside R1

Role

alias

Source

itcmdb_public

Preferred

Name

(20S)-ginsenoside R1

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R,4S,5S,6R)-2-[(1S)-1-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,1

Role

alias

Source

TCMBank

Preferred

Name

(2S,3R,4S,5S,6R)-2-[(1S)-1-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15

Role

alias

Source

TCMBank

Preferred

Name

(2S,3R,4S,5S,6R)-2-[(1S)-1-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,1

Role

alias

Source

TCMBank

Preferred

Name

(2S,3R,4S,5S,6R)-2-[(2S)-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-oxan-2-yl]oxy-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahy

Role

alias

Source

TCMBank

Preferred

Name

(2S,3R,4S,5S,6R)-2-[(2S)-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahyd

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

80418-24-2

Role

alias

Source

TCMBank

Preferred

Name

80418-24-2

Role

alias

Source

itcmdb_public

Preferred

Name

80418-24-2

Role

alias

Source

HERB_v2

Preferred

Name

A839906

Role

alias

Source

TCMBank

Preferred

Name

C08961

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:77149

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:77149

Role

alias

Source

HERB_v2

Preferred

Name

MFCD00210535

Role

alias

Source

itcmdb_public

Preferred

Name

MFCD00210535

Role

alias

Source

HERB_v2

Preferred

Name

O-Acetylseudolaric acid C

Role

alias

Source

itcmdb_public

Preferred

Name

O-Acetylseudolaric acid C

Role

alias

Source

HERB_v2

Preferred

Name

Sanchinoside R1

Role

alias

Source

itcmdb_public

Preferred

Name

Sanchinoside R1

Role

alias

Source

HERB_v2

Preferred

Name

Sanqi glucoside R1

Role

alias

Source

HERB_v2

Preferred

Name

Sanqi glucoside R1

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-Z62692362Z

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-Z62692362Z

Role

alias

Source

HERB_v2

Preferred

Name

notoginsenoside-R1

Role

alias

Source

HERB_v2

Preferred

Name

notoginsenoside-R1

Role

alias

Source

itcmdb_public

Preferred

Name

notoginsenosider1

Role

alias

Source

TCMBank

Preferred

Name

oxa

Role

alias

Source

TCMBank

Preferred

Name

oxane-2,3,4

Role

alias

Source

TCMBank

Preferred

Name

13.补虚药(60-62)

Role

level1_name

Source

TCMBank

Preferred

Name

tonifying and replenishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.补气药(15-15)

Role

level2_name

Source

TCMBank

Preferred

Name

qi-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

人蔘Panax ginseng(20S)-ginsenoside R1(2S,3R,4S,5S,6R)-2-[(1S)-1-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,1(2S,3R,4S,5S,6R)-2-[(1S)-1-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15(2S,3R,4S,5S,6R)-2-[(1S)-1-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,1(2S,3R,4S,5S,6R)-2-[(2S)-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-oxan-2-yl]oxy-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahy(2S,3R,4S,5S,6R)-2-[(2S)-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahyd2-(hydroxymethyl)-6-[2-[6-[6-(hydroxymethyl)-3-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-4,4,8,10,14-pentamethyl-3,12-bis(oxidanyl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-hept-5-en-2-yl]oxy-oxane-3,4,5-triol2-[2-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-methyl-2-oxanyl]oxy]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol80418-24-2A839906C08961CHEBI:77149MFCD00210535O-Acetylseudolaric acid CSanchinoside R1Sanqi glucoside R1UNII-Z62692362Znotoginsenoside-R1notoginsenosider1oxaoxane-2,3,413.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

80418-24-2

Herb

HBIN037441

Npass

NPC21187

Tcmid

15827

Tcmsp

MOL007487MOL012851

Sym Map

SMIT00849SMIT00975

Tcm Id

1527615487154881548916026168931689420444221023448

Pub Chem

44193453399243

Tcmbank

TCMBANKIN036909

Etcm Ingredient

Notoginsenoside R1

Itcmdb Generated

ITX-INGREDIENT-C26BA306356A

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients,Other ingredients

Alog P

In Ch I

InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,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+,44+,45+,46+,47-/m0/s1

Mol Wt

933.1390000000008

Cas Id

80418-24-2

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@](C([H])([H])[H])(C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])O[C@@]2([H]) O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[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])O[C@]([H])(C([H])([H])O[H] )[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[H]

37 Flag

C Count

Mol Log P

-0.4168999999999932

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

LLPWNQMSUYAGQI-OOSPGMBYSA-N

Ob Score

4.2705616924.2705624.271

Suppress

Tcm Name

人蔘

Mol2 Path

/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/人蔘/3D/Notoginsenoside R1.mol2

Num Hdonors

Tcm Name En

Panax ginseng

Level1 Name

13.补虚药(60-62)

Level2 Name

1.补气药(15-15)

Num H Donors

Drug Likeness

0.087

Num Hacceptors

Level1 Name En

tonifying and replenishing medicinal

Level2 Name En

qi-tonifying medicinal

Isomeric Smiles

CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](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](CO6)O)O)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C

Molecule Weight

933.27

Num H Acceptors

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(CO6)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C

Herb Alias Names

80418-24-2Sanchinoside R1O-Acetylseudolaric acid Cnotoginsenoside-R1Sanqi glucoside R1CHEBI:77149UNII-Z62692362Z(20S)-ginsenoside R1MFCD00210535

Molecular Weight

932.530

Molecular Volume

642

Molecular Weight

933

Molecule Formula

C47H80O18

Molecular Formula

C47H80O18

Molecular Formula

C47H80O18

Molecular Formula

C47H80O18

Num Rotatable Bonds

Molecular Polar Surface Area

298

Fda Maximum Daily Dose (Fdamdd)

0.046

Quantitative Estimate Of Drug Likeness（Qed）

0.087