IngredientID 7724

6-malonylginsenoside rd1

C57H94O26

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: 5Ingredient: 1Target: 3Links: 8

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 7724
Core Entity Id: 11764
Source Entity Count: 1
Preferred Name: 6-malonylginsenoside rd1
Name En
Pubchem Id: 101835367
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)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C
Molecular Formula: C57H94O26
Molecular Weight: 1195.3530
Inchikey: NTYAVUNEPXGZQJ-KXJMYDKTSA-N
Inchi: InChI=1S/C57H94O26/c1-24(2)10-9-14-57(8,83-51-47(74)43(70)40(67)30(80-51)23-76-49-45(72)41(68)37(64)27(20-58)77-49)25-11-16-56(7)36(25)26(60)18-32-54(5)15-13-33(53(3,4)31(54)12-17-55(32,56)6)81-52-48(44(71)38(65)28(21-59)78-52)82-50-46(73)42(69)39(66)29(79-50)22-75-35(63)19-34(61)62/h10,25-33,36-52,58-60,64-74H,9,11-23H2,1-8H3,(H,61,62)/t25-,26+,27+,28+,29+,30+,31-,32+,33-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+,48+,49+,50-,51-,52-,54-,55+,56+,57-/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@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[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C
Cas Id
Ob Score: 6.6944
Mol Logp: -2.1770
Num H Donors: 15
Num H Acceptors: 25
Num Rotatable Bonds: 19
Drug Likeness: 0.0280
Polar Surface Area: 421.0000
Molecular Volume
Alogp

Names

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

Name

6""-Malonylginsenoside Rd1

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

"6""-Malonylginsenoside Rd1"

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

6""-malonylginsenoside rd1

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

6''-Malonylginsenoside Rd1

Role

preferred

Source

TCMBank

Preferred

Yes

Name

6''-Malonylginsenosiderd1

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

6''-malonylginsenosiderd1

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

人参

Role

TCM_name

Source

TCMBank

Preferred

Name

绞股蓝

Role

TCM_name

Source

TCMBank

Preferred

Name

JIAO GU LAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

REN SHEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Fiveleaf Gynostemma

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Ginseng

Role

TCM_name_en

Source

TCMBank

Preferred

Name

6-malonylginsenoside rd1

Role

alias

Source

TCMBank

Preferred

Name

BDBM50450909

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50450909

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL4203353

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL4203353

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

6""-Malonylginsenoside Rd1"6""-Malonylginsenoside Rd1"6''-Malonylginsenoside Rd16''-Malonylginsenosiderd1人参绞股蓝JIAO GU LANREN SHENFiveleaf GynostemmaGinsengBDBM50450909CHEMBL4203353

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN012484HBIN012485HBIN012486HBIN012487

Npass

NPC146868

Tcmid

1343731484

Tcmsp

MOL005300

Sym Map

SMIT07080SMIT16419SMIT19321SMIT21790SMIT21866

Pub Chem

101835367

Tcmbank

TCMBANKIN008834TCMBANKIN028621TCMBANKIN030794TCMBANKIN040862TCMBANKIN056448TCMBANKIN058876

Etcm Ingredient

"6""-Malonylginsenoside Rd1"

Itcmdb Generated

ITX-INGREDIENT-3986E157DA6EITX-INGREDIENT-450E05618A5BITX-INGREDIENT-7BA4AA19633AITX-INGREDIENT-80634C7D87B3ITX-INGREDIENT-DF31E9E0DDF5

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C57H94O26/c1-24(2)10-9-14-57(8,83-51-47(74)43(70)40(67)30(80-51)23-76-49-45(72)41(68)37(64)27(20-58)77-49)25-11-16-56(7)36(25)26(60)18-32-54(5)15-13-33(53(3,4)31(54)12-17-55(32,56)6)81-52-48(44(71)38(65)28(21-59)78-52)82-50-46(73)42(69)39(66)29(79-50)22-75-35(63)19-34(61)62/h10,25-33,36-52,58-60,64-74H,9,11-23H2,1-8H3,(H,61,62)/t25-,26+,27+,28+,29+,30+,31-,32+,33-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+,48+,49+,50-,51-,52-,54-,55+,56+,57-/m0/s1

Mol Wt

1195.353000000001

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)COC8C(C(C(C(O8)CO)O)O)O)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[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O5)O4 )C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])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@@]([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

-2.176999999999988

Version

v1v1,v2v2

In Ch Ikey

NTYAVUNEPXGZQJ-KXJMYDKTSA-N

Ob Score

6.6944216.7046.7040156.70401535

Suppress

Tcm Name

人参绞股蓝

Tcm Name2

JIAO GU LANREN SHEN

Mol2 Path

/TCM_database/2003_3d_all/5159.mol2/TCM_database/2007_3d_all/13444.mol2

Reference

2, 524, 6132524613

Num Hdonors

Tcm Name En

Fiveleaf GynostemmaGinseng

Drug Likeness

0.028

Num Hacceptors

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@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[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C

Molecule Weight

1195.51

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)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C

Herb Alias Names

CHEMBL4203353BDBM50450909

Molecular Weight

1194.600

Molecular Weight

1195.341195.51

Molecular Formula

C57H94O26

Molecular Formula

C57H94O26

Molecular Formula

C57H94O26

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.001

Quantitative Estimate Of Drug Likeness（Qed）

0.028