IngredientID 4290

Deoxyaconitine

C34H47NO10

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Herb: 11Ingredient: 1Links: 11

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 4290
Core Entity Id: 7956
Source Entity Count: 1
Preferred Name: Deoxyaconitine
Name En
Pubchem Id: 102004860
Smiles Canonical: C1([H])([H])[C@]([H])(OC([H])([H])[H])[C@]2([C@@]([H])([C@]([H])([C@]3([H])OC([H])([H])[H])[C@]4(OC(=O)C([H])([H])[H])[C@]([H])([C@@]([H])(OC(c5c([H])c([H])c([H])c([H])c5[H])=O)[C@@](O[H])([C@@]([H])( OC([H])([H])[H])[C@]4([H])O[H])C6([H])[H])[C@@]26[H])N(C([H])([H])C([H])([H])[H])C7([H])[H])[C@@]3([H])[C@@]7(OC([H])([H])[H])C1([H])[H]
Molecular Formula: C34H47NO10
Molecular Weight: 629.7470
Inchikey: PHASMOUKYDUAOZ-IXLJIIPOSA-N
Inchi: InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1
Isomeric Smiles: CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)COC
Cas Id: 3175-95-9
Ob Score: 30.9590
Mol Logp: 1.6773
Num H Donors: 2
Num H Acceptors: 11
Num Rotatable Bonds: 9
Drug Likeness: 0.3870
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

3-Deoxyaconitine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Deoxyaconitine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

3-Deoxyaconitine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

3-deoxyaconitine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3-deoxyaconitine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3-deoxyaconitine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3-deoxyaconitine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Deoxyaconitine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Deoxyaconitine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Deoxyaconitine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Deoxyaconitine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

deoxyaconitine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

附子

Role

TCM_name

Source

TCMBank

Preferred

Name

FU ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Prepared Common Monkshood Daughter Root

Role

TCM_name_en

Source

TCMBank

Preferred

Name

3-Deoxyaconitine

Role

alias

Source

itcmdb_public

Preferred

Name

3-Deoxyaconitine

Role

alias

Source

HERB_v2

Preferred

Name

3175-95-9

Role

alias

Source

itcmdb_public

Preferred

Name

3175-95-9

Role

alias

Source

HERB_v2

Preferred

Name

AC-34819

Role

alias

Source

HERB_v2

Preferred

Name

AC-34819

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:132636

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:132636

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL2062827

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL2062827

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL400316

Role

alias

Source

SymMap_v2

Preferred

Name

CHEMBL400316

Role

alias

Source

TCMBank

Preferred

Name

DA-52439

Role

alias

Source

itcmdb_public

Preferred

Name

DA-52439

Role

alias

Source

HERB_v2

Preferred

Name

Deoxyaconitine

Role

alias

Source

HERB_v2

Preferred

Name

Deoxyaconitine

Role

alias

Source

TCMBank

Preferred

Name

Deoxyaconitine

Role

alias

Source

SymMap_v2

Preferred

Name

Deoxyaconitine

Role

alias

Source

itcmdb_public

Preferred

Name

Deoxyaconitine, 3-

Role

alias

Source

HERB_v2

Preferred

Name

Deoxyaconitine, 3-

Role

alias

Source

itcmdb_public

Preferred

Name

[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

Role

alias

Source

HERB_v2

Preferred

Name

[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

Role

alias

Source

itcmdb_public

Preferred

Name

s3237

Role

alias

Source

HERB_v2

Preferred

Name

s3237

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

3-Deoxyaconitine附子FU ZIPrepared Common Monkshood Daughter Root3175-95-9AC-34819CHEBI:132636CHEMBL2062827CHEMBL400316DA-52439Deoxyaconitine, 3-[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoates3237

Cross References

Trusted external identifiers retained for this final record.

Cas

3175-95-9

Herb

HBIN008428HBIN023347

Npass

NPC110027NPC170442

Tcmid

5148

Tcmsp

MOL002416MOL004748MOL007034

Sym Map

SMIT00155SMIT06608

Tcm Id

5012

Pub Chem

1020048601410815914615858019701921598997248835944444563460155415642687078358503

Tcmbank

TCMBANKIN011023TCMBANKIN025590TCMBANKIN057895

Etcm Ingredient

3-deoxyaconitineDeoxyaconitine

Itcmdb Generated

ITX-INGREDIENT-7B1EF0A1BFA9ITX-INGREDIENT-85D4134FB7D4ITX-INGREDIENT-C2FDF80551E4

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients,Other ingredientsOther ingredients

In Ch I

InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1

Mol Wt

629.7470000000002

Cas Id

3175-95-9

Smiles

C1([H])([H])[C@]([H])(OC([H])([H])[H])[C@]2([C@@]([H])([C@]([H])([C@]3([H])OC([H])([H])[H])[C@]4(OC(=O)C([H])([H])[H])[C@]([H])([C@@]([H])(OC(c5c([H])c([H])c([H])c([H])c5[H])=O)[C@@](O[H])([C@@]([H])( OC([H])([H])[H])[C@]4([H])O[H])C6([H])[H])[C@@]26[H])N(C([H])([H])C([H])([H])[H])C7([H])[H])[C@@]3([H])[C@@]7(OC([H])([H])[H])C1([H])[H]CCN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)COC

Mol Log P

1.677300000000002

Version

v1,v2

In Ch Ikey

PHASMOUKYDUAOZ-IXLJIIPOSA-N

Ob Score

30.95930.95921930.95921926

Suppress

Tcm Name

附子

Tcm Name2

FU ZI

Mol2 Path

/TCM_database/2003_3d_all/2159.mol2

Reference

16, 1521

Num Hdonors

Tcm Name En

Prepared Common Monkshood Daughter Root

Drug Likeness

0.387

Num Hacceptors

Isomeric Smiles

CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)COC

Molecule Weight

629.82

Canonical Smiles

CCN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)COC

Herb Alias Names

Deoxyaconitine3175-95-9[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoateDeoxyaconitine, 3-CHEMBL2062827CHEBI:132636s3237AC-34819DA-52439

Molecular Weight

615.300629.320

Molecular Weight

629.74

Molecule Formula

C34H47NO10C34H47NO10|C34H48NO10

Molecular Formula

C33H45NO10C34H47NO10

Molecular Formula

C33H45NO10C34H47NO10

Molecular Formula

C34H47NO10

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.0100.968

Quantitative Estimate Of Drug Likeness（Qed）

0.3870.412