ITCMDBv1
IngredientID 21074

Hederagenin-28-o-beta-d-glucuronopyranosyl(1→4)-beta-d-glucopyranoside

C42H66O15

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Relationship Network

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Herb: 7Ingredient: 1Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21074
Core Entity Id
26611
Source Entity Count
1
Preferred Name
Hederagenin-28-o-beta-d-glucuronopyranosyl(1→4)-beta-d-glucopyranoside
Name En
Pubchem Id
162999872
Smiles Canonical
CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@H]2C1
Molecular Formula
C42H66O15
Molecular Weight
751.0700
Inchikey
BVARUEMPXFZIJD-UNXQKOCQSA-N
Inchi
InChI=1S/C42H66O15/c1-37(2)13-15-42(36(53)57-34-30(50)28(48)31(22(18-43)54-34)55-35-29(49)26(46)27(47)32(56-35)33(51)52)16-14-40(5)20(21(42)17-37)7-8-24-38(3)11-10-25(45)39(4,19-44)23(38)9-12-41(24,40)6/h7,21-32,34-35,43-50H,8-19H2,1-6H3,(H,51,52)/t21-,22-,23+,24-,25-,26+,27+,28-,29-,30-,31-,32+,34+,35-,38+,39+,40-,41-,42+/m1/s1
Isomeric Smiles
Cas Id
Ob Score
20.0670
Mol Logp
3.1000
Num H Donors
9
Num H Acceptors
15
Num Rotatable Bonds
8
Drug Likeness
Polar Surface Area
253.0000
Molecular Volume
Alogp

Names

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

Name
Hederagenin-28-O-Beta-D-Glucuronopyranosyl-(1-4)-Beta-D-Glucopyranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hederagenin-28-O-beta-D-glucuronopyranosyl-(1-4)-beta-D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hederagenin-28-o-beta-d-glucuronopyranosyl(1→4)-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hederagenin-28-o-beta-d-glucuronopyranosyl(1→4)-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
头序楤木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TOU XU SONG MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
hederagenin-28-o-beta-d-glucuronopyranosyl-(1-4)-beta-d-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Hederagenin-28-O-Beta-D-Glucuronopyranosyl-(1-4)-Beta-D-Glucopyranoside头序楤木TOU XU SONG MU

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN028856HBIN028857
Tcmid
310669265
Tcmsp
MOL001967
Sym Map
SMIT04298SMIT19219
Tcmbank
TCMBANKIN046645

Attributes

Merged source attributes and domain-specific metadata.

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])[C@]([H])(O[H])[C@@]([H] )(O[H])[C@]([H])(O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C(=O)O[H])O4)[C@@]([H])(C([H])([H])O[H])O3)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])[C@@](C([H])([H])O[H])(C([H])([H])[H])[C@]1([H])O[H]
Version
v1,v2
Ob Score
20.06720.0673488320.067349
Suppress
1
Tcm Name
头序楤木
Tcm Name2
TOU XU SONG MU
Mol2 Path
/TCM_database/2003_3d_all/3735.mol2
Reference
876
Molecule Weight
751.07
Molecular Weight
751.07
Molecular Formula
C42H66O15
Molecular Formula
C42H66O15
Link Ingredient Id
4298.0