ITCMDBv1
IngredientID 31607

Ranaconitine

C32H44N2O9

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31607
Core Entity Id
38320
Source Entity Count
1
Preferred Name
Ranaconitine
Name En
Pubchem Id
102004661
Smiles Canonical
CCN1CC2(CCC(C34C2CC(C31)(C5(CC(C6CC4C5(C6OC)O)OC)O)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C
Molecular Formula
C32H44N2O9
Molecular Weight
600.7090
Inchikey
XTSVKUJYTUPYRJ-HMLOAIDSSA-N
Inchi
InChI=1S/C32H44N2O9/c1-6-34-16-28(43-26(36)18-9-7-8-10-20(18)33-17(2)35)12-11-24(41-4)31-22-13-19-21(40-3)14-30(38,32(22,39)25(19)42-5)29(37,27(31)34)15-23(28)31/h7-10,19,21-25,27,37-39H,6,11-16H2,1-5H3,(H,33,35)/t19-,21+,22+,23-,24+,25+,27?,28-,29-,30+,31-,32+/m1/s1
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@]5([C@H]6OC)O)OC)O)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C
Cas Id
Ob Score
Mol Logp
1.3365
Num H Donors
4
Num H Acceptors
10
Num Rotatable Bonds
7
Drug Likeness
0.3380
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Ranaconitine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ranaconitine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ranaconitine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ranaconitine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1360-76-5
Role
alias
Source
HERB_v2
Preferred
No
Name
1360-76-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-34671
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-34671
Role
alias
Source
HERB_v2
Preferred
No
Name
AS-82430
Role
alias
Source
HERB_v2
Preferred
No
Name
AS-82430
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:184102
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:184102
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6413736
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6413736
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,3S,4S,5R,6S,8S,9R,13S,16S,17S)-11-ethyl-3,8,9-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,3S,4S,5R,6S,8S,9R,13S,16S,17S)-11-ethyl-3,8,9-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Puberanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
牛扁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NIU BIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Puberulent Monkshood
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1360-76-5AC-34671AS-82430CHEBI:184102SCHEMBL6413736[(1S,2S,3S,4S,5R,6S,8S,9R,13S,16S,17S)-11-ethyl-3,8,9-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoatePuberanine牛扁NIU BIANPuberulent Monkshood

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN041922HBIN041237
Tcmid
1851618155
Pub Chem
10200466120056254102400122
Tcmbank
TCMBANKIN037929TCMBANKIN041168
Etcm Ingredient
RanaconitinePuberanine
Itcmdb Generated
ITX-INGREDIENT-6BD022D64B05ITX-INGREDIENT-5C44FE3ED3AB

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C32H44N2O9/c1-6-34-16-28(43-26(36)18-9-7-8-10-20(18)33-17(2)35)12-11-24(41-4)31-22-13-19-21(40-3)14-30(38,32(22,39)25(19)42-5)29(37,27(31)34)15-23(28)31/h7-10,19,21-25,27,37-39H,6,11-16H2,1-5H3,(H,33,35)/t19-,21+,22+,23-,24+,25+,27?,28-,29-,30+,31-,32+/m1/s1
Mol Wt
600.7090000000002
Smiles
CCN1CC2(CCC(C34C2CC(C31)(C5(CC(C6CC4C5(C6OC)O)OC)O)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C
Mol Log P
1.336500000000002
In Ch Ikey
XTSVKUJYTUPYRJ-HMLOAIDSSA-N
Tcm Name
牛扁
Tcm Name2
NIU BIAN
Mol2 Path
/TCM_database/2007_3d_all/18531.mol2
Reference
660, 1521
Num Hdonors
4
Tcm Name En
Puberulent Monkshood
Drug Likeness
0.338
Num Hacceptors
10
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@]5([C@H]6OC)O)OC)O)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C
Canonical Smiles
CCN1CC2(CCC(C34C2CC(C31)(C5(CC(C6CC4C5(C6OC)O)OC)O)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C
Herb Alias Names
1360-76-5[(1S,2S,3S,4S,5R,6S,8S,9R,13S,16S,17S)-11-ethyl-3,8,9-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoateSCHEMBL6413736CHEBI:184102AC-34671AS-82430
Molecular Weight
600.300
Molecular Weight
600.7 g/mol
Molecular Formula
C32H44N2O9
Molecular Formula
C32H44N2O9
Molecular Formula
C32H44N2O9
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.121
Quantitative Estimate Of Drug Likeness（Qed）
0.338