IngredientID 10212

Alpha-acetyldigitoxin

C43H66O14

Relationship Network

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Herb: 1Ingredient: 1Target: 8Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 10212
Core Entity Id: 14513
Source Entity Count: 1
Preferred Name: Alpha-acetyldigitoxin
Name En
Pubchem Id: 5284512
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C2=C([H])C(=O)OC2([H])[H])C([H])([H])C3([H])[H])[C@]34O[H])[C@@]4([H])C([H])([H])C5([H])[H] )[C@@]5([H])C([H])([H])[C@@]1([H])O[C@@]6([H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@@]7([H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@@]8([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[H])[ C@@]([H])(C([H])([H])[H])O8)[C@@]([H])(C([H])([H])[H])O7)[C@@]([H])(C([H])([H])[H])O6
Molecular Formula: C43H66O14
Molecular Weight: 806.9870
Inchikey: HPMZBILYSWLILX-UMDUKNJSSA-N
Inchi: InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/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)OC(=O)C)O
Cas Id
Ob Score
Mol Logp: 3.8181
Num H Donors: 4
Num H Acceptors: 14
Num Rotatable Bonds: 8
Drug Likeness: 0.2050
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Alpha-acetyldigitoxin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Alpha-acetyldigitoxin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

alpha-Acetyldigitoxin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

alpha-Acetyldigitoxin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Grecian FoxgIove

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1111-39-3

Role

alias

Source

HERB_v2

Preferred

Name

1111-39-3

Role

alias

Source

itcmdb_public

Preferred

Name

Acetildigitoxina

Role

alias

Source

HERB_v2

Preferred

Name

Acetildigitoxina

Role

alias

Source

itcmdb_public

Preferred

Name

Acetyldiginatin

Role

alias

Source

HERB_v2

Preferred

Name

Acetyldiginatin

Role

alias

Source

itcmdb_public

Preferred

Name

Acetyldigitoxinum

Role

alias

Source

itcmdb_public

Preferred

Name

Acetyldigitoxinum

Role

alias

Source

HERB_v2

Preferred

Name

Acylanid

Role

alias

Source

HERB_v2

Preferred

Name

Acylanid

Role

alias

Source

itcmdb_public

Preferred

Name

Acylanide

Role

alias

Source

itcmdb_public

Preferred

Name

Acylanide

Role

alias

Source

HERB_v2

Preferred

Name

Desglucolanatoside A

Role

alias

Source

itcmdb_public

Preferred

Name

Desglucolanatoside A

Role

alias

Source

HERB_v2

Preferred

Name

acetyldigitoxin

Role

alias

Source

itcmdb_public

Preferred

Name

acetyldigitoxin

Role

alias

Source

HERB_v2

Preferred

Name

alpha-Monoacetyldigitoxin

Role

alias

Source

itcmdb_public

Preferred

Name

alpha-Monoacetyldigitoxin

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Grecian FoxgIove1111-39-3AcetildigitoxinaAcetyldiginatinAcetyldigitoxinumAcylanidAcylanideDesglucolanatoside Aacetyldigitoxinalpha-Monoacetyldigitoxin

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN015331HBIN014470

Npass

NPC41586

Tcmid

26101377

Tcm Id

72202097424383

Pub Chem

5284512

Tcmbank

TCMBANKIN022730TCMBANKIN060278

Etcm Ingredient

alpha-Acetyldigitoxin

Itcmdb Generated

ITX-INGREDIENT-77442ADD0C4CITX-INGREDIENT-93C2D6B93B31

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1

Mol Wt

806.9870000000002

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C2=C([H])C(=O)OC2([H])[H])C([H])([H])C3([H])[H])[C@]34O[H])[C@@]4([H])C([H])([H])C5([H])[H] )[C@@]5([H])C([H])([H])[C@@]1([H])O[C@@]6([H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@@]7([H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@@]8([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[H])[ C@@]([H])(C([H])([H])[H])O8)[C@@]([H])(C([H])([H])[H])O7)[C@@]([H])(C([H])([H])[H])O6

Mol Log P

3.818100000000002

In Ch Ikey

HPMZBILYSWLILX-UMDUKNJSSA-N

Tcm Name

毛花毛地黄

Tcm Name2

MAO HUA MAO DI HUANG

Mol2 Path

/TCM_database/2003_3d_all/116.mol2

Reference

661

Num Hdonors

Tcm Name En

Grecian FoxgIove

Drug Likeness

0.205

Num Hacceptors

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)OC(=O)C)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)OC(=O)C)O

Herb Alias Names

acetyldigitoxin1111-39-3Desglucolanatoside AAcylanidAcetyldiginatinAcylanideAcetildigitoxinaalpha-MonoacetyldigitoxinAcetyldigitoxinum

Molecular Weight

806.450

Molecular Weight

807 g/mol

Molecular Formula

C43H66O14

Molecular Formula

C43H66O14

Molecular Formula

C43H66O14

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.954

Quantitative Estimate Of Drug Likeness（Qed）

0.178