IngredientID 5835

Araloside a

C30H48O3

Relationship Network

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Herb: 9Ingredient: 1Target: 6Links: 15

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 5835
Core Entity Id: 9673
Source Entity Count: 1
Preferred Name: Araloside a
Name En
Pubchem Id: 10079497
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(=O)O[C@]3([H])O[C@]([H])(C([H])([H])O[H] )[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[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] )([C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[H])[C@]7([H])C([H])([H])O[H])O7)[C@@]8([H])C(O[H])=O)O8
Molecular Formula: C30H48O3
Molecular Weight: 456.7110
Inchikey: KQSFNXMDCOFFGW-GNDIVNLPSA-N
Inchi: InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21+,22+,23+,27+,28-,29-,30+/m1/s1
Isomeric Smiles: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O
Cas Id: 7518-22-1
Ob Score: 14.3559
Mol Logp: 0.8719
Num H Donors: 10
Num H Acceptors: 17
Num Rotatable Bonds: 1
Drug Likeness: 0.0870
Polar Surface Area: 292.0000
Molecular Volume: 627.0000
Alogp: 2.0000

Names

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

Name

(4As,6Ar,6As,6Br,8Ar,10S,12Ar,14Br)-10-Hydroxy-2,2,6A,6B,9,9,12A-Heptamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Chikusetsusaponin Ⅳ

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ginsenoside Ro_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(4As,6Ar,6As,6Br,8Ar,10S,12Ar,14Br)-10-Hydroxy-2,2,6A,6B,9,9,12A-Heptamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(4as,6ar,6as,6br,8ar,10s,12ar,14br)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(4as,6ar,6as,6br,8ar,10s,12ar,14br)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Araloside A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Araloside A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Araloside A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Araloside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Araloside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Chikusetsu saponin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Chikusetsu saponin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Chikusetsusaponin IV

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Chikusetsusaponin IV

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Chikusetsusaponin Iv

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Chikusetsusaponin iv

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Chikusetsusaponin iv

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Chikusetsusaponin Ⅳ

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ginsenoside Ro_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ginsenoside ro_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ginsenoside ro_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

chikusetsusaponin Ⅳ

Role

preferred

Source

TCMBank

Preferred

Yes

Name

chikusetsusaponin Ⅳ

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

ginsenoside Ro_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

人参

Role

TCM_name

Source

TCMBank

Preferred

Name

竹节三七; 辽东楤木; 人参; 通脱木

Role

TCM_name

Source

TCMBank

Preferred

Name

REN SHEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

ZHU JIE SAN QI; TONG TUO MU; LIAO DONG CONG MU; REN SHEN; CONG MU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Ginseng

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Japanese Ginseng; Ricepaperplant; Liaodong Aralia; Japanese Aralia; Ginseng

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(18

Role

alias

Source

HERB_v2

Preferred

Name

(18|A)-Oleanolic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

(3b)-3-hydroxy-Olean-12-en-28-oic acid, monosodium salt

Role

alias

Source

TCMBank

Preferred

Name

32BF7Y358G

Role

alias

Source

HERB_v2

Preferred

Name

32BF7Y358G

Role

alias

Source

itcmdb_public

Preferred

Name

7518-22-1

Role

alias

Source

HERB_v2

Preferred

Name

7518-22-1

Role

alias

Source

itcmdb_public

Preferred

Name

A)-Oleanolic acid

Role

alias

Source

HERB_v2

Preferred

Name

Araloside A

Role

alias

Source

HERB_v2

Preferred

Name

Araloside A

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:67975

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:67975

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1773982

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1773982

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL472645

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL472645

Role

alias

Source

itcmdb_public

Preferred

Name

CS-1053872

Role

alias

Source

HERB_v2

Preferred

Name

CS-1053872

Role

alias

Source

itcmdb_public

Preferred

Name

Chikusetsusaponin 4

Role

alias

Source

HERB_v2

Preferred

Name

Chikusetsusaponin 4

Role

alias

Source

itcmdb_public

Preferred

Name

Chikusetsusaponin IV

Role

alias

Source

itcmdb_public

Preferred

Name

Chikusetsusaponin-IV

Role

alias

Source

HERB_v2

Preferred

Name

Ginsenoside-R0_qt

Role

alias

Source

TCMBank

Preferred

Name

HY-N12876

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N12876

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL5927782

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL5927782

Role

alias

Source

HERB_v2

Preferred

Name

chikusetsusaponin Ⅳ_qt

Role

alias

Source

TCMBank

Preferred

Name

ginsenoside- Ro_qt

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(4As,6Ar,6As,6Br,8Ar,10S,12Ar,14Br)-10-Hydroxy-2,2,6A,6B,9,9,12A-Heptamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic AcidChikusetsusaponin ⅣGinsenoside Ro_QtChikusetsu saponinChikusetsusaponin IV人参竹节三七; 辽东楤木; 人参; 通脱木REN SHENZHU JIE SAN QI; TONG TUO MU; LIAO DONG CONG MU; REN SHEN; CONG MUGinsengJapanese Ginseng; Ricepaperplant; Liaodong Aralia; Japanese Aralia; Ginseng(18(18|A)-Oleanolic acid(2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid(3b)-3-hydroxy-Olean-12-en-28-oic acid, monosodium salt32BF7Y358G7518-22-1A)-Oleanolic acidCHEBI:67975CHEMBL1773982CHEMBL472645CS-1053872Chikusetsusaponin 4Chikusetsusaponin-IVGinsenoside-R0_qtHY-N12876SCHEMBL5927782chikusetsusaponin Ⅳ_qtginsenoside- Ro_qt

Cross References

Trusted external identifiers retained for this final record.

Cas

7518-22-1

Hit

C0812

Herb

HBIN010239HBIN016586HBIN020294HBIN020295HBIN020305HBIN027785

Npass

NPC40775NPC58098

Tcmid

16083523

Tcmsp

MOL005155MOL005309MOL005310MOL012506

Sym Map

SMIT06955SMIT07087SMIT07088SMIT13255SMIT14362SMIT14639

Tcm Id

1955819559195602164357766717

Pub Chem

100794971188556201347447901461596691560201319709170485287055468

Tcmbank

TCMBANKIN015460TCMBANKIN016823TCMBANKIN019462TCMBANKIN021640TCMBANKIN043173TCMBANKIN050525TCMBANKIN055132TCMBANKIN059624

Etcm Ingredient

Araloside AChikusetsusaponin IVchikusetsusaponin Ⅳ

Itcmdb Generated

ITX-INGREDIENT-0FDAA4184086ITX-INGREDIENT-2701F22D558FITX-INGREDIENT-380BE8D9EB87ITX-INGREDIENT-404227142F99ITX-INGREDIENT-7F2CD4974192ITX-INGREDIENT-C7F984D65E76

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21+,22+,23+,27+,28-,29-,30+/m1/s1InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21+,22-,23+,27+,28-,29-,30+/m1/s1InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-33(55)30(52)28(50)23(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(36(64-40)37(57)58)63-38-32(54)29(51)24(20-49)60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33+,34+,35-,36-,38-,39-,40+,44-,45+,46+,47-/m0/s1

Mol Wt

456.7110000000003927.0910000000007

Cas Id

7518-22-1

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(=O)O[C@]3([H])O[C@]([H])(C([H])([H])O[H] )[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[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] )([C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[H])[C@]7([H])C([H])([H])O[H])O7)[C@@]8([H])C(O[H])=O)O8CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C[C@@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@]([H])(O[C@]2([H])[C@@]([H])(C(=O)O[H])O[C@]([H])(O[C@]3([H])C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H] )([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C4([H])[H])[C@]4(C(O[C@@]5([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O5)=O)C([H])([H])C6([H])[H])[C@@]67C([H])([H ])[H])[C@]7(C([H])([H])[H])C([H])([H])C8([H])[H])[C@@]8([H])C3(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]1([H])O[H]

37 Flag

C Count

Mol Log P

0.8719000000000057.233600000000009

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

KQSFNXMDCOFFGW-GNDIVNLPSA-NMIJYXULNPSFWEK-CGXHKNHBSA-NMIJYXULNPSFWEK-JZQYXDLISA-N

Ob Score

14.3558859714.35588614.35614.7275328516.96367716.9636772116.96417.6209776417.62097817.621

Suppress

Tcm Name

人参珠子蔘;竹节蔘竹节三七; 辽东楤木; 人参; 通脱木

Tcm Name2

REN SHENZHU JIE SAN QI; TONG TUO MU; LIAO DONG CONG MU; REN SHEN; CONG MU珠子蔘 Panax japonicus

Mol2 Path

/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/珠子蔘/珠子蔘 Panax japonicus/structure/3D/Chikusetsusaponin IV.mol2/TCM_database/2003_3d_all/569.mol2/TCM_database/2007_3d_all/03523.mol2

Reference

2, 6, 183, 235, 6585004

Num Hdonors

102

Tcm Name En

GinsengJapanese Ginseng; Ricepaperplant; Liaodong Aralia; Japanese Aralia; GinsengPanax bipinnatifidum Seem.;Panax japonicus C. A. Mey.

Level1 Name

13.补虚药(60-62)

Level2 Name

1.补气药(15-15)

Num H Donors

Drug Likeness

0.0870.409

Num Hacceptors

172

Level1 Name En

tonifying and replenishing medicinal

Level2 Name En

qi-tonifying medicinal

Isomeric Smiles

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)OC[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)OC[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O

Molecule Weight

455.77456.78927.21

Num H Acceptors

Canonical Smiles

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)O)CCC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C

Herb Alias Names

(18|A)-Oleanolic acidCHEMBL472645HY-N12876CS-1053872

Molecular Weight

926.490

Molecular Volume

627634

Molecular Weight

014.727533927927.08929

Molecule Formula

C47H74O18

Molecular Formula

C47H74O18

Molecular Formula

927.21C47H74O18

Molecular Formula

C30H48O3C47H74O18

Num Rotatable Bonds

Link Ingredient Id

7087.0

Num Rotatable Bonds

Molecular Polar Surface Area

292

Fda Maximum Daily Dose (Fdamdd)

0.0810.8130.898

Quantitative Estimate Of Drug Likeness（Qed）

0.0870.092