ITCMDBv1
IngredientID 17055

Diginatin

C41H64O15

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17055
Core Entity Id
22127
Source Entity Count
1
Preferred Name
Diginatin
Name En
Pubchem Id
441855
Smiles Canonical
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CC(C7C8=CC(=O)OC8)O)O)C)O)C)C)C)O)O
Molecular Formula
C41H64O15
Molecular Weight
796.9480
Inchikey
AASCKLXRKILUGL-KDVLELMDSA-N
Inchi
InChI=1S/C41H64O15/c1-18-36(48)26(42)13-33(51-18)55-38-20(3)53-34(15-28(38)44)56-37-19(2)52-32(14-27(37)43)54-23-8-9-39(4)22(11-23)6-7-24-25(39)12-30(46)40(5)35(21-10-31(47)50-17-21)29(45)16-41(24,40)49/h10,18-20,22-30,32-38,42-46,48-49H,6-9,11-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25+,26+,27+,28+,29+,30-,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
Isomeric Smiles
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(C[C@@H]([C@@H]7C8=CC(=O)OC8)O)O)C)O)C)C)C)O)O
Cas Id
Ob Score
Mol Logp
1.1889
Num H Donors
7
Num H Acceptors
15
Num Rotatable Bonds
7
Drug Likeness
0.1420
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Diginatin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Diginatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Diginatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
diginatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-[(3S,5R,8R,9S,10S,12R,13S,14S,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(3S,5R,8R,9S,10S,12R,13S,14S,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
52589-12-5
Role
alias
Source
HERB_v2
Preferred
No
Name
52589-12-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
DIGINATIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
DIGINATIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Diginatigenin 3-O-tridigitoxoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diginatigenin 3-O-tridigitoxoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Diginatigenin-tridigitoxosid
Role
alias
Source
HERB_v2
Preferred
No
Name
Diginatigenin-tridigitoxosid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diginatigenin-tridigitoxosid [German]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diginatigenin-tridigitoxosid [German]
Role
alias
Source
HERB_v2
Preferred
No
Name
Digoxin Impurity E
Role
alias
Source
itcmdb_public
Preferred
No
Name
Digoxin Impurity E
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 258-028-6
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 258-028-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-41E2842504
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-41E2842504
Role
alias
Source
itcmdb_public
Preferred
No
Name
毛花毛地黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO HUA MAO DI HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Grecian Foxglove
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-[(3S,5R,8R,9S,10S,12R,13S,14S,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one52589-12-5DIGINATIN [MI]Diginatigenin 3-O-tridigitoxosideDiginatigenin-tridigitoxosidDiginatigenin-tridigitoxosid [German]Digoxin Impurity EEINECS 258-028-6UNII-41E2842504毛花毛地黄MAO HUA MAO DI HUANGGrecian Foxglove

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN023775
Tcmid
5522
Pub Chem
441855
Tcmbank
TCMBANKIN027528TCMBANKIN052728
Etcm Ingredient
Diginatin
Itcmdb Generated
ITX-INGREDIENT-83B3ED2D2395ITX-INGREDIENT-8CE9B01CAD18

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C41H64O15/c1-18-36(48)26(42)13-33(51-18)55-38-20(3)53-34(15-28(38)44)56-37-19(2)52-32(14-27(37)43)54-23-8-9-39(4)22(11-23)6-7-24-25(39)12-30(46)40(5)35(21-10-31(47)50-17-21)29(45)16-41(24,40)49/h10,18-20,22-30,32-38,42-46,48-49H,6-9,11-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25+,26+,27+,28+,29+,30-,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
Mol Wt
796.9480000000004
Smiles
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CC(C7C8=CC(=O)OC8)O)O)C)O)C)C)C)O)O
Mol Log P
1.188900000000003
In Ch Ikey
AASCKLXRKILUGL-KDVLELMDSA-N
Tcm Name
毛花毛地黄
Tcm Name2
MAO HUA MAO DI HUANG
Mol2 Path
/TCM_database/2003_3d_all/2296.mol2
Reference
1521
Num Hdonors
7
Tcm Name En
Grecian Foxglove
Drug Likeness
0.142
Num Hacceptors
15
Isomeric Smiles
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(C[C@@H]([C@@H]7C8=CC(=O)OC8)O)O)C)O)C)C)C)O)O
Canonical Smiles
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CC(C7C8=CC(=O)OC8)O)O)C)O)C)C)C)O)O
Herb Alias Names
52589-12-5Diginatigenin 3-O-tridigitoxosideDiginatigenin-tridigitoxosidDigoxin Impurity EDIGINATIN [MI]EINECS 258-028-6Diginatigenin-tridigitoxosid [German]UNII-41E28425043-[(3S,5R,8R,9S,10S,12R,13S,14S,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Molecular Weight
796.420
Molecular Weight
796.9 g/mol
Molecular Formula
C41H64O15
Molecular Formula
C41H64O15
Molecular Formula
C41H64O15
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.937
Quantitative Estimate Of Drug Likeness（Qed）
0.185