ITCMDBv1
IngredientID 21919

Hyponine f

C41H47NO19

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21919
Core Entity Id
27548
Source Entity Count
1
Preferred Name
Hyponine f
Name En
Pubchem Id
44583773
Smiles Canonical
CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C6=CC=CO6)C
Molecular Formula
C41H47NO19
Molecular Weight
857.8150
Inchikey
ALJJHPQWUBVQNM-KSTPHJKESA-N
Inchi
InChI=1S/C41H47NO19/c1-18-19(2)35(48)60-32-30(59-37(50)26-13-11-15-52-26)34(58-24(7)47)40(17-53-20(3)43)33(57-23(6)46)29(55-21(4)44)27-31(56-22(5)45)41(40,39(32,9)51)61-38(27,8)16-54-36(49)25-12-10-14-42-28(18)25/h10-15,18-19,27,29-34,51H,16-17H2,1-9H3/t18?,19?,27-,29-,30+,31-,32+,33-,34+,38+,39+,40-,41+/m1/s1
Isomeric Smiles
CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C6=CC=CO6)C
Cas Id
Ob Score
Mol Logp
1.9204
Num H Donors
1
Num H Acceptors
20
Num Rotatable Bonds
8
Drug Likeness
0.2930
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Hyponine F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hyponine f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hyponine f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hyponine f
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo(15.7.1.01,20.03,23.07,12)pentacosa-7(12),8,10-trien-18-yl) furan-2-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3S,13R,14R,17R,18R,19S,20R,21S,22S,23S,24R,25S)-18,21,22,24-Tetrakis(acetyloxy)-20-((acetyloxy)methyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo(15.7.1.0,.0,.0,)pentacosa-7(12),8,10-trien-19-yl furan-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3S,13R,14R,17R,18R,19S,20R,21S,22S,23S,24R,25S)-18,21,22,24-Tetrakis(acetyloxy)-20-((acetyloxy)methyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo(15.7.1.0,.0,.0,)pentacosa-7(12),8,10-trien-19-yl furan-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-(acetyloxy)-O(2)-furanoyl-O(2)-deacetyl-7-deoxo-evonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-(acetyloxy)-O(2)-furanoyl-O(2)-deacetyl-7-deoxo-evonine
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132390
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132390
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL525633
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL525633
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27225554
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27225554
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] furan-2-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
hyponin F
Role
alias
Source
HERB_v2
Preferred
No
Name
hyponin F
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

((1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo(15.7.1.01,20.03,23.07,12)pentacosa-7(12),8,10-trien-18-yl) furan-2-carboxylate(1R,3S,13R,14R,17R,18R,19S,20R,21S,22S,23S,24R,25S)-18,21,22,24-Tetrakis(acetyloxy)-20-((acetyloxy)methyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo(15.7.1.0,.0,.0,)pentacosa-7(12),8,10-trien-19-yl furan-2-carboxylic acid7-(acetyloxy)-O(2)-furanoyl-O(2)-deacetyl-7-deoxo-evonineCHEBI:132390CHEMBL525633Q27225554[(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] furan-2-carboxylatehyponin F

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN029872
Npass
NPC326930
Tcmid
10907
Pub Chem
44583773
Tcmbank
TCMBANKIN049589
Etcm Ingredient
Hyponine F
Itcmdb Generated
ITX-INGREDIENT-A7600B739BB6

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C41H47NO19/c1-18-19(2)35(48)60-32-30(59-37(50)26-13-11-15-52-26)34(58-24(7)47)40(17-53-20(3)43)33(57-23(6)46)29(55-21(4)44)27-31(56-22(5)45)41(40,39(32,9)51)61-38(27,8)16-54-36(49)25-12-10-14-42-28(18)25/h10-15,18-19,27,29-34,51H,16-17H2,1-9H3/t18?,19?,27-,29-,30+,31-,32+,33-,34+,38+,39+,40-,41+/m1/s1
Mol Wt
857.8150000000002
Smiles
CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C6=CC=CO6)C
Mol Log P
1.920400000000003
In Ch Ikey
ALJJHPQWUBVQNM-KSTPHJKESA-N
Mol2 Path
/TCM_database/2007_3d_all/10908.mol2
Reference
2426
Num Hdonors
1
Drug Likeness
0.293
Num Hacceptors
20
Isomeric Smiles
CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C6=CC=CO6)C
Canonical Smiles
CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C6=CC=CO6)C
Herb Alias Names
hyponin FCHEBI:1323907-(acetyloxy)-O(2)-furanoyl-O(2)-deacetyl-7-deoxo-evonine((1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo(15.7.1.01,20.03,23.07,12)pentacosa-7(12),8,10-trien-18-yl) furan-2-carboxylate(1R,3S,13R,14R,17R,18R,19S,20R,21S,22S,23S,24R,25S)-18,21,22,24-Tetrakis(acetyloxy)-20-((acetyloxy)methyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo(15.7.1.0,.0,.0,)pentacosa-7(12),8,10-trien-19-yl furan-2-carboxylic acid(1R,3S,13R,14R,17R,18R,19S,20R,21S,22S,23S,24R,25S)-18,21,22,24-Tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0,.0,.0,]pentacosa-7(12),8,10-trien-19-yl furan-2-carboxylic acid[(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] furan-2-carboxylateCHEMBL525633Q27225554
Molecular Weight
857.270
Molecular Weight
857.8 g/mol
Molecular Formula
C41H47NO19
Molecular Formula
C41H47NO19
Molecular Formula
C41H47NO19
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.019
Quantitative Estimate Of Drug Likeness（Qed）
0.293