ITCMDBv1
IngredientID 30844

Pseudaconitine

C36H51NO12

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30844
Core Entity Id
37466
Source Entity Count
1
Preferred Name
Pseudaconitine
Name En
Pubchem Id
118701207
Smiles Canonical
C1([H])([H])[C@@]([H])(OC([H])([H])[H])[C@]2([C@]([H])(N(C([H])([H])C([H])([H])[H])C3([H])[H])[C@@]([H])([C@]4(OC(C([H])([H])[H])=O)[C@@]([H])([C@@]([H])(OC(c5c([H])c([H])c(OC([H])([H])[H])c(OC([H])([ H])[H])c5[H])=O)[C@@](O[H])([C@@]([H])(OC([H])([H])[H])C4([H])[H])C6([H])[H])[C@]26[H])[C@@]7([H])OC([H])([H])[H])[C@@]7([H])[C@@]3(C([H])([H])OC([H])([H])[H])[C@]1([H])O[H]
Molecular Formula
C36H51NO12
Molecular Weight
689.7990
Inchikey
YVPYMQHYESYLIR-HZKWNRCISA-N
Inchi
InChI=1S/C36H51NO12/c1-9-37-16-33(17-42-3)23(39)13-24(45-6)36-20-14-34(41)25(46-7)15-35(49-18(2)38,27(30(36)37)28(47-8)29(33)36)26(20)31(34)48-32(40)19-10-11-21(43-4)22(12-19)44-5/h10-12,20,23-31,39,41H,9,13-17H2,1-8H3/t20-,23-,24+,25+,26-,27+,28+,29-,30-,31-,33+,34+,35-,36+/m1/s1
Isomeric Smiles
CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC(=O)C)OC)OC)O)COC
Cas Id
Ob Score
Mol Logp
1.6945
Num H Donors
2
Num H Acceptors
13
Num Rotatable Bonds
11
Drug Likeness
0.3250
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Pseudaconitine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pseudaconitine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pseudaconitine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pseudoaconitine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pseudoaconitine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pseudoaconitine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
pseudoaconitine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
穗状乌头;法康乌头;尼泊尔乌头;亚东乌头
Role
TCM_name
Source
TCMBank
Preferred
No
Name
黄乌头
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG WU TOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
SUI ZHUANG WU TOU;FA KANG WU TOU;NI BO ER WU TOU;YA DONG WU TOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Spiked Monkshood ;FaIcon Monkshood* ;Nepal Monkshood ;Yadong Monkshood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Yellow Monkshood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
127-29-7
Role
alias
Source
HERB_v2
Preferred
No
Name
127-29-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-ACETYL LUDACONITINE
Role
alias
Source
HERB_v2
Preferred
No
Name
8-ACETYL LUDACONITINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acraconitine
Role
alias
Source
HERB_v2
Preferred
No
Name
Acraconitine
Role
alias
Source
itcmdb_public
Preferred
No
Name
English aconitine
Role
alias
Source
HERB_v2
Preferred
No
Name
English aconitine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Feraconitne
Role
alias
Source
HERB_v2
Preferred
No
Name
Feraconitne
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nepal aconitine
Role
alias
Source
HERB_v2
Preferred
No
Name
Nepal aconitine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nepaline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nepaline
Role
alias
Source
HERB_v2
Preferred
No
Name
Nepaul aconitine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nepaul aconitine
Role
alias
Source
HERB_v2
Preferred
No
Name
Pseudaconitine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pseudaconitine
Role
alias
Source
HERB_v2
Preferred
No
Name
Pseudoaconitine
Role
alias
Source
HERB_v2
Preferred
No
Name
Pseudoaconitine
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Pseudoaconitine穗状乌头;法康乌头;尼泊尔乌头;亚东乌头黄乌头HUANG WU TOUSUI ZHUANG WU TOU;FA KANG WU TOU;NI BO ER WU TOU;YA DONG WU TOUSpiked Monkshood ;FaIcon Monkshood* ;Nepal Monkshood ;Yadong MonkshoodYellow Monkshood127-29-78-ACETYL LUDACONITINEAcraconitineEnglish aconitineFeraconitneNepal aconitineNepalineNepaul aconitine

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN041008HBIN041010
Npass
NPC222013NPC270695
Tcmid
1800331857
Pub Chem
11870120790478913
Tcmbank
TCMBANKIN042610TCMBANKIN057026TCMBANKIN061232
Etcm Ingredient
Pseudoaconitine
Itcmdb Generated
ITX-INGREDIENT-6B4D1E989611ITX-INGREDIENT-82C1271FC7AEITX-INGREDIENT-99625C6478CA

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C36H51NO12/c1-9-37-16-33(17-42-3)23(39)13-24(45-6)36-20-14-34(41)25(46-7)15-35(49-18(2)38,27(30(36)37)28(47-8)29(33)36)26(20)31(34)48-32(40)19-10-11-21(43-4)22(12-19)44-5/h10-12,20,23-31,39,41H,9,13-17H2,1-8H3/t20-,23-,24+,25+,26-,27+,28+,29-,30-,31-,33+,34+,35-,36+/m1/s1
Mol Wt
689.7990000000002
Smiles
C1([H])([H])[C@@]([H])(OC([H])([H])[H])[C@]2([C@]([H])(N(C([H])([H])C([H])([H])[H])C3([H])[H])[C@@]([H])([C@]4(OC(C([H])([H])[H])=O)[C@@]([H])([C@@]([H])(OC(c5c([H])c([H])c(OC([H])([H])[H])c(OC([H])([ H])[H])c5[H])=O)[C@@](O[H])([C@@]([H])(OC([H])([H])[H])C4([H])[H])C6([H])[H])[C@]26[H])[C@@]7([H])OC([H])([H])[H])[C@@]7([H])[C@@]3(C([H])([H])OC([H])([H])[H])[C@]1([H])O[H]CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC(=O)C)OC)OC)O)COC
Mol Log P
1.694500000000003
In Ch Ikey
YVPYMQHYESYLIR-HZKWNRCISA-N
Tcm Name
穗状乌头;法康乌头;尼泊尔乌头;亚东乌头黄乌头
Tcm Name2
HUANG WU TOUSUI ZHUANG WU TOU;FA KANG WU TOU;NI BO ER WU TOU;YA DONG WU TOU
Mol2 Path
/TCM_database/2003_3d_all/7088.mol2/TCM_database/2007_3d_all/18017.mol2
Reference
6, 658, 6606658660
Num Hdonors
2
Tcm Name En
Spiked Monkshood ;FaIcon Monkshood* ;Nepal Monkshood ;Yadong Monkshood Yellow Monkshood
Drug Likeness
0.325
Num Hacceptors
13
Isomeric Smiles
CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC(=O)C)OC)OC)O)COC
Canonical Smiles
CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC(=O)C)OC)OC)O)COC
Herb Alias Names
AcraconitineNepalineNepaul aconitinePseudoaconitineFeraconitneNepal aconitine127-29-7English aconitine8-ACETYL LUDACONITINE
Molecular Weight
689.340
Molecular Weight
689.8 g/mol
Molecular Formula
C36H51NO12
Molecular Formula
C36H51NO12
Molecular Formula
C36H51NO12
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.950
Quantitative Estimate Of Drug Likeness（Qed）
0.325