ITCMDBv1
IngredientID 21918

Hyponine e

C45H48N2O19

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21918
Core Entity Id
27547
Source Entity Count
1
Preferred Name
Hyponine e
Name En
Pubchem Id
131851460
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)C6=CC=CO6)OC(=O)C7=CN=CC=C7)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
Molecular Formula
C45H48N2O19
Molecular Weight
920.8740
Inchikey
PMRSIAJYXABCTQ-IWYQQVOHSA-N
Inchi
InChI=1S/C45H48N2O19/c1-21-22(2)38(52)65-35-33(60-24(4)49)37(62-26(6)51)44(20-58-23(3)48)36(61-25(5)50)32(63-39(53)27-12-9-15-46-18-27)30-34(64-41(55)29-14-11-17-57-29)45(44,43(35,8)56)66-42(30,7)19-59-40(54)28-13-10-16-47-31(21)28/h9-18,21-22,30,32-37,56H,19-20H2,1-8H3/t21?,22?,30-,32-,33+,34-,35+,36-,37+,42+,43+,44-,45+/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)C6=CC=CO6)OC(=O)C7=CN=CC=C7)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
Cas Id
Ob Score
Mol Logp
2.6093
Num H Donors
1
Num H Acceptors
21
Num Rotatable Bonds
9
Drug Likeness
0.2380
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Hyponine E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hyponine e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hyponine e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hyponine e
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21-triacetyloxy-20-(acetyloxymethyl)-24-(furan-2-carbonyloxy)-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-22-yl) pyridine-3-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3R,13R,14R,17R,18S,19S,20S,21S,22S,23R,24S,25S)-18,19,21-Tris(acetyloxy)-20-((acetyloxy)methyl)-24-(furan-3-carbonyloxy)-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-22-yl pyridine-3-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3R,13R,14R,17R,18S,19S,20S,21S,22S,23R,24S,25S)-18,19,21-Tris(acetyloxy)-20-((acetyloxy)methyl)-24-(furan-3-carbonyloxy)-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-22-yl pyridine-3-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
226975-99-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
226975-99-1
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(nicotinoyloxy)-O(5)-furanoyl-O(5)-deacetyl-7-deoxo-evonine
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(nicotinoyloxy)-O(5)-furanoyl-O(5)-deacetyl-7-deoxo-evonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132389
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132389
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL501685
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL501685
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21-triacetyloxy-20-(acetyloxymethyl)-24-(furan-2-carbonyloxy)-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-22-yl] pyridine-3-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
hyponin E
Role
alias
Source
HERB_v2
Preferred
No
Name
hyponin E
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)-18,19,21-triacetyloxy-20-(acetyloxymethyl)-24-(furan-2-carbonyloxy)-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-22-yl) pyridine-3-carboxylate(1S,3R,13R,14R,17R,18S,19S,20S,21S,22S,23R,24S,25S)-18,19,21-Tris(acetyloxy)-20-((acetyloxy)methyl)-24-(furan-3-carbonyloxy)-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-22-yl pyridine-3-carboxylic acid226975-99-17-(nicotinoyloxy)-O(5)-furanoyl-O(5)-deacetyl-7-deoxo-evonineCHEBI:132389CHEMBL501685[(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21-triacetyloxy-20-(acetyloxymethyl)-24-(furan-2-carbonyloxy)-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-22-yl] pyridine-3-carboxylatehyponin E

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN029871
Tcmid
10906
Pub Chem
13185146044583772
Tcmbank
TCMBANKIN044193
Etcm Ingredient
Hyponine E
Itcmdb Generated
ITX-INGREDIENT-DC145AC6C008

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C45H48N2O19/c1-21-22(2)38(52)65-35-33(60-24(4)49)37(62-26(6)51)44(20-58-23(3)48)36(61-25(5)50)32(63-39(53)27-12-9-15-46-18-27)30-34(64-41(55)29-14-11-17-57-29)45(44,43(35,8)56)66-42(30,7)19-59-40(54)28-13-10-16-47-31(21)28/h9-18,21-22,30,32-37,56H,19-20H2,1-8H3/t21?,22?,30-,32-,33+,34-,35+,36-,37+,42+,43+,44-,45+/m1/s1
Mol Wt
920.8740000000001
Smiles
CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C6=CC=CO6)OC(=O)C7=CN=CC=C7)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
Mol Log P
2.6093
In Ch Ikey
PMRSIAJYXABCTQ-IWYQQVOHSA-N
Mol2 Path
/TCM_database/2007_3d_all/10907.mol2
Reference
2426
Num Hdonors
1
Drug Likeness
0.238
Num Hacceptors
21
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)C6=CC=CO6)OC(=O)C7=CN=CC=C7)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)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)C6=CC=CO6)OC(=O)C7=CN=CC=C7)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
Herb Alias Names
226975-99-1hyponin ECHEBI:132389[(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21-triacetyloxy-20-(acetyloxymethyl)-24-(furan-2-carbonyloxy)-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-22-yl] pyridine-3-carboxylate7-(nicotinoyloxy)-O(5)-furanoyl-O(5)-deacetyl-7-deoxo-evonine((1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21-triacetyloxy-20-(acetyloxymethyl)-24-(furan-2-carbonyloxy)-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-22-yl) pyridine-3-carboxylate(1S,3R,13R,14R,17R,18S,19S,20S,21S,22S,23R,24S,25S)-18,19,21-Tris(acetyloxy)-20-((acetyloxy)methyl)-24-(furan-3-carbonyloxy)-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-22-yl pyridine-3-carboxylic acid(1S,3R,13R,14R,17R,18S,19S,20S,21S,22S,23R,24S,25S)-18,19,21-Tris(acetyloxy)-20-[(acetyloxy)methyl]-24-(furan-3-carbonyloxy)-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-22-yl pyridine-3-carboxylic acidCHEMBL501685
Molecular Weight
920.290
Molecular Weight
920.9 g/mol
Molecular Formula
C45H48N2O19
Molecular Formula
C45H48N2O19
Molecular Formula
C45H48N2O19
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.016
Quantitative Estimate Of Drug Likeness（Qed）
0.238