ITCMDBv1
IngredientID 21177

Hellebrigenin 3-acetate

C26H34O7

Back to Browse

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: 4Ingredient: 1Links: 4
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21177
Core Entity Id
26724
Source Entity Count
1
Preferred Name
Hellebrigenin 3-acetate
Name En
Pubchem Id
267436
Smiles Canonical
CC(=O)OC1CCC2(C3CCC4(C(CCC4(C3CCC2(C1)O)O)C5=COC(=O)C=C5)C)C=O
Molecular Formula
C26H34O7
Molecular Weight
458.5510
Inchikey
VIOBLZMEZRNYRR-XDFZRXKSSA-N
Inchi
InChI=1S/C26H34O7/c1-16(28)33-18-5-10-24(15-27)20-6-9-23(2)19(17-3-4-22(29)32-14-17)8-12-26(23,31)21(20)7-11-25(24,30)13-18/h3-4,14-15,18-21,30-31H,5-13H2,1-2H3/t18-,19+,20-,21+,23+,24-,25-,26-/m0/s1
Isomeric Smiles
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CC[C@@]2(C1)O)O)C5=COC(=O)C=C5)C)C=O
Cas Id
Ob Score
Mol Logp
3.1066
Num H Donors
2
Num H Acceptors
7
Num Rotatable Bonds
3
Drug Likeness
0.5280
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Hellebrigenin 3-acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hellebrigenin 3-acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hellebrigenin 3-acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
hellebrigenin 3-acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4064-09-9
Role
alias
Source
HERB_v2
Preferred
No
Name
4064-09-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L6I64
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L6I64
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1Q6ASK
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1Q6ASK
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5644
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5644
Role
alias
Source
HERB_v2
Preferred
No
Name
Hellebrigenin, 3-acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hellebrigenin, 3-acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC106676
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC106676
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
铁筷子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIE KUAI ZI II
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tibetan Hellebore
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

4064-09-9AC1L6I64AC1Q6ASKCHEBI:5644Hellebrigenin, 3-acetateNSC106676[(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate铁筷子TIE KUAI ZI IITibetan Hellebore

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN028979
Npass
NPC153589
Tcmid
9328
Pub Chem
267436
Tcmbank
TCMBANKIN026773TCMBANKIN056063
Etcm Ingredient
Hellebrigenin 3-acetate
Itcmdb Generated
ITX-INGREDIENT-E4451EEC00E5ITX-INGREDIENT-C0AACA3C1185

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C26H34O7/c1-16(28)33-18-5-10-24(15-27)20-6-9-23(2)19(17-3-4-22(29)32-14-17)8-12-26(23,31)21(20)7-11-25(24,30)13-18/h3-4,14-15,18-21,30-31H,5-13H2,1-2H3/t18-,19+,20-,21+,23+,24-,25-,26-/m0/s1
Mol Wt
458.5510000000002
Smiles
CC(=O)OC1CCC2(C3CCC4(C(CCC4(C3CCC2(C1)O)O)C5=COC(=O)C=C5)C)C=O
Mol Log P
3.106600000000003
In Ch Ikey
VIOBLZMEZRNYRR-XDFZRXKSSA-N
Tcm Name
铁筷子
Tcm Name2
TIE KUAI ZI II
Mol2 Path
/TCM_database/2003_3d_all/3756.mol2
Reference
658
Num Hdonors
2
Tcm Name En
Tibetan Hellebore
Drug Likeness
0.528
Num Hacceptors
7
Isomeric Smiles
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CC[C@@]2(C1)O)O)C5=COC(=O)C=C5)C)C=O
Canonical Smiles
CC(=O)OC1CCC2(C3CCC4(C(CCC4(C3CCC2(C1)O)O)C5=COC(=O)C=C5)C)C=O
Herb Alias Names
4064-09-9Hellebrigenin, 3-acetate[(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetateAC1Q6ASKHELLEBRIGENIN-3-ACETATEAC1L6I64CHEBI:5644NSC106676NSC-106676
Molecular Weight
458.230
Molecular Weight
458.5 g/mol
Molecular Formula
C26H34O7
Molecular Formula
C26H34O7
Molecular Formula
C26H34O7
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.954
Quantitative Estimate Of Drug Likeness（Qed）
0.528