ITCMDBv1
IngredientID 21917

Hyponine d

C47H50N2O18

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21917
Core Entity Id
27546
Source Entity Count
1
Preferred Name
Hyponine d
Name En
Pubchem Id
44593669
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=CC=C6)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C7=CN=CC=C7)C
Molecular Formula
C47H50N2O18
Molecular Weight
930.9130
Inchikey
BDKQPFFHSCFTQW-UWRKWEHLSA-N
Inchi
InChI=1S/C47H50N2O18/c1-23-24(2)40(54)66-37-35(64-42(56)30-16-12-18-48-20-30)39(63-28(6)53)46(22-59-25(3)50)38(62-27(5)52)34(61-26(4)51)32-36(65-41(55)29-14-10-9-11-15-29)47(46,45(37,8)58)67-44(32,7)21-60-43(57)31-17-13-19-49-33(23)31/h9-20,23-24,32,34-39,58H,21-22H2,1-8H3/t23?,24?,32-,34-,35+,36-,37+,38-,39+,44+,45+,46-,47+/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=CC=C6)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C7=CN=CC=C7)C
Cas Id
Ob Score
Mol Logp
3.0163
Num H Donors
1
Num H Acceptors
20
Num Rotatable Bonds
9
Drug Likeness
0.2390
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Hyponine D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hyponine D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hyponine d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hyponine d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
昆明山海棠
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KUN MING SHAN HAI TANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Glaucousback Threewingnut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22-triacetyloxy-20-(acetyloxymethyl)-24-benzoyloxy-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) pyridine-3-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,3R,13R,14R,17R,18S,19R,20S,21R,22R,23S,24R,25S)-19,21,22-Tris(acetyloxy)-20-((acetyloxy)methyl)-24-(benzoyloxy)-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-18-yl pyridine-3-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3R,13R,14R,17R,18S,19R,20S,21R,22R,23S,24R,25S)-19,21,22-Tris(acetyloxy)-20-[(acetyloxy)methyl]-24-(benzoyloxy)-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-18-yl pyridine-3-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
259823-31-9
Role
alias
Source
HERB_v2
Preferred
No
Name
259823-31-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132388
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132388
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL504037
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL504037
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3508
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3508
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22-triacetyloxy-20-(acetyloxymethyl)-24-benzoyloxy-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] pyridine-3-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
hyponin D
Role
alias
Source
HERB_v2
Preferred
No
Name
hyponin D
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

昆明山海棠KUN MING SHAN HAI TANGGlaucousback Threewingnut((1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22-triacetyloxy-20-(acetyloxymethyl)-24-benzoyloxy-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) pyridine-3-carboxylate(1R,3R,13R,14R,17R,18S,19R,20S,21R,22R,23S,24R,25S)-19,21,22-Tris(acetyloxy)-20-((acetyloxy)methyl)-24-(benzoyloxy)-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-18-yl pyridine-3-carboxylic acid(1R,3R,13R,14R,17R,18S,19R,20S,21R,22R,23S,24R,25S)-19,21,22-Tris(acetyloxy)-20-[(acetyloxy)methyl]-24-(benzoyloxy)-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-18-yl pyridine-3-carboxylic acid259823-31-9CHEBI:132388CHEMBL504037HY-N3508[(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22-triacetyloxy-20-(acetyloxymethyl)-24-benzoyloxy-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] pyridine-3-carboxylatehyponin D

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN029870
Npass
NPC327769
Tcmid
10905
Pub Chem
44593669
Tcmbank
TCMBANKIN039749
Etcm Ingredient
Hyponine D
Itcmdb Generated
ITX-INGREDIENT-267C9364E258

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C47H50N2O18/c1-23-24(2)40(54)66-37-35(64-42(56)30-16-12-18-48-20-30)39(63-28(6)53)46(22-59-25(3)50)38(62-27(5)52)34(61-26(4)51)32-36(65-41(55)29-14-10-9-11-15-29)47(46,45(37,8)58)67-44(32,7)21-60-43(57)31-17-13-19-49-33(23)31/h9-20,23-24,32,34-39,58H,21-22H2,1-8H3/t23?,24?,32-,34-,35+,36-,37+,38-,39+,44+,45+,46-,47+/m1/s1
Mol Wt
930.9130000000001
Mol Log P
3.016300000000003
In Ch Ikey
BDKQPFFHSCFTQW-UWRKWEHLSA-N
Tcm Name
昆明山海棠
Tcm Name2
KUN MING SHAN HAI TANG
Mol2 Path
/TCM_database/2007_3d_all/10906.mol2
Reference
2426
Num Hdonors
1
Tcm Name En
Glaucousback Threewingnut
Drug Likeness
0.239
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)C6=CC=CC=C6)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C7=CN=CC=C7)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=CC=C6)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C7=CN=CC=C7)C
Herb Alias Names
hyponin D259823-31-9CHEBI:132388[(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22-triacetyloxy-20-(acetyloxymethyl)-24-benzoyloxy-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] pyridine-3-carboxylate((1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22-triacetyloxy-20-(acetyloxymethyl)-24-benzoyloxy-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) pyridine-3-carboxylate(1R,3R,13R,14R,17R,18S,19R,20S,21R,22R,23S,24R,25S)-19,21,22-Tris(acetyloxy)-20-((acetyloxy)methyl)-24-(benzoyloxy)-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-18-yl pyridine-3-carboxylic acid(1R,3R,13R,14R,17R,18S,19R,20S,21R,22R,23S,24R,25S)-19,21,22-Tris(acetyloxy)-20-[(acetyloxy)methyl]-24-(benzoyloxy)-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-18-yl pyridine-3-carboxylic acidCHEMBL504037HY-N3508
Molecular Weight
930.310
Molecular Weight
930.9 g/mol
Molecular Formula
C47H50N2O18
Molecular Formula
C47H50N2O18
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.011
Quantitative Estimate Of Drug Likeness（Qed）
0.239