ITCMDBv1
IngredientID 16577

Delsemine a

C37H53N3O10

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
16577
Core Entity Id
21595
Source Entity Count
1
Preferred Name
Delsemine a
Name En
Pubchem Id
101341142
Smiles Canonical
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C(C)CC(=O)N
Molecular Formula
C37H53N3O10
Molecular Weight
699.8420
Inchikey
NXAZXMKMGPWXII-IGHBFZKASA-N
Inchi
InChI=1S/C37H53N3O10/c1-7-40-17-34(18-50-32(43)20-10-8-9-11-23(20)39-31(42)19(2)14-26(38)41)13-12-25(47-4)36-22-15-21-24(46-3)16-35(44,27(22)28(21)48-5)37(45,33(36)40)30(49-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,44-45H,7,12-18H2,1-6H3,(H2,38,41)(H,39,42)/t19?,21-,22?,24?,25-,27?,28+,29?,30+,33+,34?,35-,36?,37?/m1/s1
Isomeric Smiles
CCN1CC2(CC[C@H](C34[C@H]1C([C@H](C23)OC)([C@]5(CC([C@H]6CC4C5[C@H]6OC)OC)O)O)OC)COC(=O)C7=CC=CC=C7NC(=O)C(C)CC(=O)N
Cas Id
Ob Score
Mol Logp
1.5857
Num H Donors
4
Num H Acceptors
11
Num Rotatable Bonds
12
Drug Likeness
0.2330
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Delsemine A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Delsemine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Delsemine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Delsemine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
delsemine a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((4S,5R,8R,10S,16R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecan-13-yl)methyl 2-((4-amino-2-methyl-4-oxobutanoyl)amino)benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
((4S,5R,8R,10S,16R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecan-13-yl)methyl 2-((4-amino-2-methyl-4-oxobutanoyl)amino)benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-N-(2-((((1S,2R,3R,4R,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo(7.7.2.1,.0,.0,.0,)nonadecan-13-yl)methoxy)carbonyl)phenyl)-2-methylbutanediimidate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-N-[2-({[(1S,2R,3R,4R,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidate
Role
alias
Source
itcmdb_public
Preferred
No
Name
66878-11-3
Role
alias
Source
HERB_v2
Preferred
No
Name
66878-11-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
6887-42-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
6887-42-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040892167
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040892167
Role
alias
Source
HERB_v2
Preferred
No
Name
STL578267
Role
alias
Source
HERB_v2
Preferred
No
Name
STL578267
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

((4S,5R,8R,10S,16R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecan-13-yl)methyl 2-((4-amino-2-methyl-4-oxobutanoyl)amino)benzoate(2R)-N-(2-((((1S,2R,3R,4R,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo(7.7.2.1,.0,.0,.0,)nonadecan-13-yl)methoxy)carbonyl)phenyl)-2-methylbutanediimidate(2R)-N-[2-({[(1S,2R,3R,4R,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidate66878-11-36887-42-9AKOS040892167STL578267

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN023159
Tcmid
5032
Sym Map
SMIT14970
Pub Chem
10134114245598211
Tcmbank
TCMBANKIN008206
Etcm Ingredient
Delsemine A
Itcmdb Generated
ITX-INGREDIENT-58733AF2B4B3

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C37H53N3O10/c1-7-40-17-34(18-50-32(43)20-10-8-9-11-23(20)39-31(42)19(2)14-26(38)41)13-12-25(47-4)36-22-15-21-24(46-3)16-35(44,27(22)28(21)48-5)37(45,33(36)40)30(49-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,44-45H,7,12-18H2,1-6H3,(H2,38,41)(H,39,42)/t19?,21-,22?,24?,25-,27?,28+,29?,30+,33+,34?,35-,36?,37?/m1/s1
Mol Wt
699.8420000000001
Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C(C)CC(=O)N
Mol Log P
1.585700000000003
Version
v1,v2
In Ch Ikey
NXAZXMKMGPWXII-IGHBFZKASA-N
Suppress
0
Num Hdonors
4
Drug Likeness
0.233
Num Hacceptors
11
Isomeric Smiles
CCN1CC2(CC[C@H](C34[C@H]1C([C@H](C23)OC)([C@]5(CC([C@H]6CC4C5[C@H]6OC)OC)O)O)OC)COC(=O)C7=CC=CC=C7NC(=O)C(C)CC(=O)N
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C(C)CC(=O)N
Herb Alias Names
6887-42-9((4S,5R,8R,10S,16R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecan-13-yl)methyl 2-((4-amino-2-methyl-4-oxobutanoyl)amino)benzoate(2R)-N-(2-((((1S,2R,3R,4R,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo(7.7.2.1,.0,.0,.0,)nonadecan-13-yl)methoxy)carbonyl)phenyl)-2-methylbutanediimidate(2R)-N-[2-({[(1S,2R,3R,4R,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidate[(4S,5R,8R,10S,16R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(4-amino-2-methyl-4-oxobutanoyl)amino]benzoateSTL578267AKOS04089216766878-11-3
Molecular Weight
699.370
Molecular Weight
699.8 g/mol
Molecule Formula
C37H53N3O10
Molecular Formula
C37H53N3O10
Molecular Formula
C37H53N3O10
Molecular Formula
C37H53N3O10
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.932
Quantitative Estimate Of Drug Likeness（Qed）
0.233