ITCMDBv1
IngredientID 602

23-o-methyl malonylhederagenin 28-o-alpha-l-rhamnopyranosyl-(1→4)-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranoside

C52H82O21

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
602
Core Entity Id
3863
Source Entity Count
1
Preferred Name
23-o-methyl malonylhederagenin 28-o-alpha-l-rhamnopyranosyl-(1→4)-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranoside
Name En
Pubchem Id
23304516
Smiles Canonical
C1([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])[C@]([H])(O[H])[C@@]([H])(O[H])[C@] ([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]5([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O5)[C@@]([H])(C([H])([H])O[H])O 4)O3)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])[C@@](\C([H])=O/C(=O)C([H])([H])C(=O)OC([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H]
Molecular Formula
C52H82O21
Molecular Weight
1043.2070
Inchikey
JUSAHTLVCFPQER-BYALQOHYSA-N
Inchi
InChI=1S/C52H82O21/c1-24-34(57)36(59)39(62)44(69-24)72-42-27(21-53)70-43(41(64)38(42)61)67-22-28-35(58)37(60)40(63)45(71-28)73-46(65)52-17-15-47(2,3)20-26(52)25-9-10-30-48(4)13-12-31(54)49(5,23-68-33(56)19-32(55)66-8)29(48)11-14-51(30,7)50(25,6)16-18-52/h9,24,26-31,34-45,53-54,57-64H,10-23H2,1-8H3/t24-,26?,27+,28+,29?,30?,31-,34-,35+,36+,37-,38+,39+,40+,41+,42+,43+,44-,45-,48-,49-,50+,51+,52-/m0/s1
Isomeric Smiles
C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CCC7[C@]6(CCC8[C@@]7(CC[C@@H]([C@@]8(C)COC(=O)CC(=O)OC)O)C)C)C4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
Cas Id
Ob Score
Mol Logp
0.2545
Num H Donors
10
Num H Acceptors
21
Num Rotatable Bonds
12
Drug Likeness
0.0540
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
23-O-Methyl malonylhederagenin 28-O-alpha-L-rhamnopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
23-o-methyl malonylhederagenin 28-o-alpha-l-rhamnopyranosyl-(1-4)-beta-d-glucopyranosyl-(1-6)-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
23-o-methyl malonylhederagenin 28-o-alpha-l-rhamnopyranosyl-(1→4)-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
卵叶银莲花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LUAN YE YIN LIAN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ovateleaf Anemone
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

23-O-Methyl malonylhederagenin 28-O-alpha-L-rhamnopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranoside卵叶银莲花LUAN YE YIN LIAN HUAOvateleaf Anemone

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004145HBIN004146
Npass
NPC262628
Tcmid
145662212221331657
Pub Chem
233045166325672
Tcmbank
TCMBANKIN001454
Itcmdb Generated
ITX-INGREDIENT-6FF57BAD361E

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C52H82O21/c1-24-34(57)36(59)39(62)44(69-24)72-42-27(21-53)70-43(41(64)38(42)61)67-22-28-35(58)37(60)40(63)45(71-28)73-46(65)52-17-15-47(2,3)20-26(52)25-9-10-30-48(4)13-12-31(54)49(5,23-68-33(56)19-32(55)66-8)29(48)11-14-51(30,7)50(25,6)16-18-52/h9,24,26-31,34-45,53-54,57-64H,10-23H2,1-8H3/t24-,26?,27+,28+,29?,30?,31-,34-,35+,36+,37-,38+,39+,40+,41+,42+,43+,44-,45-,48-,49-,50+,51+,52-/m0/s1InChI=1S/C52H82O21/c1-24-34(57)36(59)39(62)44(69-24)72-42-27(21-53)70-43(41(64)38(42)61)67-22-28-35(58)37(60)40(63)45(71-28)73-46(65)52-17-15-47(2,3)20-26(52)25-9-10-30-48(4)13-12-31(54)49(5,23-68-33(56)19-32(55)66-8)29(48)11-14-51(30,7)50(25,6)16-18-52/h9,24,26-31,34-45,53-54,57-64H,10-23H2,1-8H3/t24-,26?,27-,28-,29?,30?,31+,34+,35-,36-,37+,38-,39-,40-,41-,42-,43-,44+,45+,48+,49+,50-,51-,52+/m1/s1
Mol Wt
1043.207
Smiles
C1([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])[C@]([H])(O[H])[C@@]([H])(O[H])[C@] ([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]5([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O5)[C@@]([H])(C([H])([H])O[H])O 4)O3)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])[C@@](\C([H])=O/C(=O)C([H])([H])C(=O)OC([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H]
Mol Log P
0.2545000000000109
In Ch Ikey
JUSAHTLVCFPQER-BYALQOHYSA-NJUSAHTLVCFPQER-OHHIBZFDSA-N
Tcm Name
卵叶银莲花
Tcm Name2
LUAN YE YIN LIAN HUA
Mol2 Path
/TCM_database/2003_3d_all/5751.mol2
Reference
862
Num Hdonors
10
Tcm Name En
Ovateleaf Anemone
Drug Likeness
0.054
Num Hacceptors
21
Isomeric Smiles
C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CCC7[C@]6(CCC8[C@@]7(CC[C@@H]([C@@]8(C)COC(=O)CC(=O)OC)O)C)C)C4CC(CC5)(C)C)C)O)O)O)CO)O)O)OC[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CCC7[C@]6(CCC8[C@@]7(CC[C@@H]([C@@]8(C)COC(=O)CC(=O)OC)O)C)C)C4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)COC(=O)CC(=O)OC)O)C)(C)C)O)O)O)CO)O)O)O
Molecular Formula
C52H81O21
Molecular Formula
C52H82O21
Num Rotatable Bonds
12