ITCMDBv1
IngredientID 17063

Digitoxin

C41H64O13

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Trial: 1Herb: 2Ingredient: 1Reference: 5Target: 12Links: 20
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17063
Core Entity Id
22136
Source Entity Count
1
Preferred Name
Digitoxin
Name En
Pubchem Id
441207
Smiles Canonical
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)O)O
Molecular Formula
C41H64O13
Molecular Weight
764.9500
Inchikey
WDJUZGPOPHTGOT-XUDUSOBPSA-N
Inchi
InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,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]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)O)O
Cas Id
Ob Score
Mol Logp
3.2473
Num H Donors
5
Num H Acceptors
13
Num Rotatable Bonds
7
Drug Likeness
0.1880
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Digitoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Digitoxin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Digitoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
digitoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
71-63-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
71-63-6
Role
alias
Source
HERB_v2
Preferred
No
Name
Carditoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
Carditoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cristapurat
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cristapurat
Role
alias
Source
HERB_v2
Preferred
No
Name
Crystodigin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crystodigin
Role
alias
Source
HERB_v2
Preferred
No
Name
Digitoksin
Role
alias
Source
HERB_v2
Preferred
No
Name
Digitoksin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Digitophyllin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Digitophyllin
Role
alias
Source
HERB_v2
Preferred
No
Name
Digitoxinum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Digitoxinum
Role
alias
Source
HERB_v2
Preferred
No
Name
Digitoxoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Digitoxoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Unidigin
Role
alias
Source
HERB_v2
Preferred
No
Name
Unidigin
Role
alias
Source
itcmdb_public
Preferred
No
Name
毛地黄,毛花毛地黄,毛地黄(紫花洋地黄)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO DI HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common FoxgIove;Grecian FoxgIove
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

71-63-6CarditoxinCristapuratCrystodiginDigitoksinDigitophyllinDigitoxinumDigitoxosideUnidigin毛地黄,毛花毛地黄,毛地黄(紫花洋地黄)MAO DI HUANGCommon FoxgIove;Grecian FoxgIove

Cross References

Trusted external identifiers retained for this final record.

Hit
C0019
Herb
HBIN023784
Npass
NPC72260
Tcmid
5525
Tcm Id
12773127741489218081224012240222403224044919
Pub Chem
441207
Tcmbank
TCMBANKIN000066TCMBANKIN055714
Etcm Ingredient
Digitoxin
Itcmdb Generated
ITX-INGREDIENT-D78C91505C11ITX-INGREDIENT-D9329239B08B

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
Mol Wt
764.9500000000003
Smiles
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)O)O
Mol Log P
3.247300000000003
In Ch Ikey
WDJUZGPOPHTGOT-XUDUSOBPSA-N
Tcm Name
毛地黄,毛花毛地黄,毛地黄(紫花洋地黄)
Tcm Name2
MAO DI HUANG
Mol2 Path
/TCM_database/2003_3d_all/2300.mol2
Reference
658, 5508
Num Hdonors
5
Tcm Name En
Common FoxgIove;Grecian FoxgIove
Drug Likeness
0.188
Num Hacceptors
13
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]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)O)O
Canonical Smiles
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)O)O
Herb Alias Names
71-63-6DigitoxosideCrystodiginDigitoxinumUnidiginDigitophyllinCarditoxinCristapuratDigitoksin
Molecular Weight
764.430
Molecular Weight
764.9 g/mol
Molecular Formula
C41H64O13
Molecular Formula
C41H64O13
Molecular Formula
C41H64O13
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.957
Quantitative Estimate Of Drug Likeness（Qed）
0.217