IngredientID 25544

Malonylginsenoside rd

C51H84O21

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Herb: 4Ingredient: 1Target: 6Links: 10

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 25544
Core Entity Id: 31589
Source Entity Count: 1
Preferred Name: Malonylginsenoside rd
Name En
Pubchem Id: 11968726
Smiles Canonical: CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)COC(=O)CC(=O)O)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C
Molecular Formula: C51H84O21
Molecular Weight: 1033.2120
Inchikey: OSXWNRAKZUNVDR-RALFNDPZSA-N
Inchi: InChI=1S/C51H84O21/c1-23(2)10-9-14-51(8,72-45-42(65)38(61)35(58)26(20-52)67-45)24-11-16-50(7)34(24)25(54)18-30-48(5)15-13-31(47(3,4)29(48)12-17-49(30,50)6)70-46-43(40(63)36(59)27(21-53)68-46)71-44-41(64)39(62)37(60)28(69-44)22-66-33(57)19-32(55)56/h10,24-31,34-46,52-54,58-65H,9,11-22H2,1-8H3,(H,55,56)/t24-,25+,26+,27+,28+,29-,30+,31-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44-,45-,46-,48-,49+,50+,51-/m0/s1
Isomeric Smiles: CC(=CCCC(C)(C1CCC2(C1C(CC3[C@]2(CCC4[C@@]3(CCC(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)COC(=O)CC(=O)O)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C
Cas Id: 88140-37-8
Ob Score: 12.0545
Mol Logp: -0.0012
Num H Donors: 12
Num H Acceptors: 20
Num Rotatable Bonds: 16
Drug Likeness: 0.0420
Polar Surface Area: 342.0000
Molecular Volume
Alogp

Names

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

Name

Malonyl-Ginsenoside Rd_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Malonyl-Ginsenoside Rd

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Malonyl-Ginsenoside Rd_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Malonyl-ginsenoside rd

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Malonyl-ginsenoside rd

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Malonyl-ginsenoside rd_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Malonyl-ginsenoside rd_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Malonylginsenoside Rd

Role

preferred

Source

TCMBank

Preferred

Yes

Name

malonyl-ginsenoside Rd

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

malonyl-ginsenoside Rd_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

人参; 西洋参; 竹节三七; 绞股蓝; 绞股蓝

Role

TCM_name

Source

TCMBank

Preferred

Name

REN SHEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Ginseng; American Ginseng; Japanese Ginseng; Fiveleaf Gynostemma; FiveIeaf Gynostemma

Role

TCM_name_en

Source

TCMBank

Preferred

Name

BDBM50450907

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50450907

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL4209166

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL4209166

Role

alias

Source

itcmdb_public

Preferred

Name

Malonyl ginsenoside Rd

Role

alias

Source

itcmdb_public

Preferred

Name

Malonyl ginsenoside Rd

Role

alias

Source

HERB_v2

Preferred

Name

Malonylginsenoside Rd_qt1

Role

alias

Source

itcmdb_public

Preferred

Name

Malonylginsenoside Rd_qt1

Role

alias

Source

TCMBank

Preferred

Name

Malonylginsenoside Rd_qt1

Role

alias

Source

HERB_v2

Preferred

Name

malonylginsenosiderd

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Malonyl-Ginsenoside Rd_QtMalonyl-Ginsenoside Rd人参; 西洋参; 竹节三七; 绞股蓝; 绞股蓝REN SHENGinseng; American Ginseng; Japanese Ginseng; Fiveleaf Gynostemma; FiveIeaf GynostemmaBDBM50450907CHEMBL4209166Malonyl ginsenoside RdMalonylginsenoside Rd_qt1malonylginsenosiderd

Cross References

Trusted external identifiers retained for this final record.

Cas

88140-37-8

Herb

HBIN034342HBIN034343HBIN034344HBIN034345

Npass

NPC186705NPC241381

Tcmid

1343631485

Tcmsp

MOL005363MOL005364MOL011419MOL011424MOL011425

Sym Map

SMIT07136SMIT07137SMIT12323SMIT12328SMIT12329SMIT16418SMIT19322

Pub Chem

1196872614162967

Tcmbank

TCMBANKIN025773TCMBANKIN033935TCMBANKIN053815TCMBANKIN058875

Etcm Ingredient

Malonyl ginsenoside RdMalonylginsenoside Rdmalonyl-ginsenoside Rd

Itcmdb Generated

ITX-INGREDIENT-024FC948FEB0ITX-INGREDIENT-6AA97311893EITX-INGREDIENT-7CD84C496356ITX-INGREDIENT-7EE677427A86

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C51H84O21/c1-23(2)10-9-14-51(8,72-45-42(65)38(61)35(58)26(20-52)67-45)24-11-16-50(7)34(24)25(54)18-30-48(5)15-13-31(47(3,4)29(48)12-17-49(30,50)6)70-46-43(40(63)36(59)27(21-53)68-46)71-44-41(64)39(62)37(60)28(69-44)22-66-33(57)19-32(55)56/h10,24-31,34-46,52-54,58-65H,9,11-22H2,1-8H3,(H,55,56)/t24-,25+,26+,27+,28+,29-,30+,31-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44-,45-,46-,48-,49+,50+,51-/m0/s1InChI=1S/C51H84O21/c1-23(2)10-9-14-51(8,72-45-42(65)38(61)35(58)26(20-52)67-45)24-11-16-50(7)34(24)25(54)18-30-48(5)15-13-31(47(3,4)29(48)12-17-49(30,50)6)70-46-43(40(63)36(59)27(21-53)68-46)71-44-41(64)39(62)37(60)28(69-44)22-66-33(57)19-32(55)56/h10,24-31,34-46,52-54,58-65H,9,11-22H2,1-8H3,(H,55,56)/t24?,25?,26-,27-,28-,29?,30?,31?,34?,35-,36-,37-,38+,39+,40+,41-,42-,43-,44+,45+,46+,48+,49-,50?,51?/m1/s1

Mol Wt

1033.212000000001

Smiles

CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)COC(=O)CC(=O)O)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)CO1[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]2([H])O[C@]3([H])C([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])(O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O4)C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H])([H])C5([H])[H ])[C@@]56C([H])([H])[H])[C@@]6(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]7([H])C3(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])C([H])([H])OC(=O)C([H])([H])C(= O)O[H]

Mol Log P

-0.001199999999991652

Version

v1,v2

In Ch Ikey

OSXWNRAKZUNVDR-QHEGXUBCSA-NOSXWNRAKZUNVDR-RALFNDPZSA-N

Ob Score

12.05452212.0545221712.05529.69229.69203729.692037476.976.9703245498.8368605168.836861; 6.9703258.837

Suppress

Tcm Name

人参; 西洋参; 竹节三七; 绞股蓝; 绞股蓝

Tcm Name2

REN SHEN

Mol2 Path

/TCM_database/2003_3d_all/5160.mol2

Reference

2, 524, 5508

Num Hdonors

Tcm Name En

Ginseng; American Ginseng; Japanese Ginseng; Fiveleaf Gynostemma; FiveIeaf Gynostemma

Drug Likeness

0.042

Num Hacceptors

Isomeric Smiles

CC(=CCCC(C)(C1CCC2(C1C(CC3[C@]2(CCC4[C@@]3(CCC(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)COC(=O)CC(=O)O)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)CCC(=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@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)O)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C

Molecule Weight

1033.35460.82

Canonical Smiles

CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)COC(=O)CC(=O)O)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C

Molecular Weight

1032.550

Molecular Weight

1033.21033.2 g/mol460.82

Molecular Formula

C51H84O21

Molecular Formula

C51H84O21

Molecular Formula

C51H84O21

Num Rotatable Bonds

Link Ingredient Id

7136.0

Fda Maximum Daily Dose (Fdamdd)

0.0030.0050.028

Quantitative Estimate Of Drug Likeness（Qed）

0.042