ITCMDBv1
IngredientID 3768

Aconitine; o3-ac

C36H49NO12

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Herb: 7Ingredient: 1Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3768
Core Entity Id
7375
Source Entity Count
1
Preferred Name
Aconitine; o3-ac
Name En
Pubchem Id
102063144
Smiles Canonical
CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4(CC(C6OC(=O)C)(C(C5O)OC)O)O)OC(=O)C)OC)OC)OC(=O)C)COC
Molecular Formula
C36H49NO12
Molecular Weight
687.7830
Inchikey
RIPYIJVYDYCPKW-NNSXUSQFSA-N
Inchi
InChI=1S/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,40,42H,8,14-17H2,1-7H3/t21-,22-,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@@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)OC(=O)C)COC
Cas Id
77181-26-1
Ob Score
37.0527
Mol Logp
1.2189
Num H Donors
2
Num H Acceptors
13
Num Rotatable Bonds
10
Drug Likeness
0.2670
Polar Surface Area
160.0000
Molecular Volume
Alogp

Names

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

Name
3-Acetylaconitine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-acetylaconitine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-acetylaconitine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-acetylaconitine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-acetylaconitine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aconitine; o3-ac
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aconitine; o3-ac
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
aconitine; o3-ac
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-ACETYLACONITINE [WHO-DD]
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-ACETYLACONITINE [WHO-DD]
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-ACETYLACONITINE
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-ACETYLACONITINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
77181-26-1
Role
alias
Source
HERB_v2
Preferred
No
Name
77181-26-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACETYLACONITINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACETYLACONITINE
Role
alias
Source
HERB_v2
Preferred
No
Name
Aconitine 3-acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Aconitine 3-acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aconitine 3-monoacetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aconitine 3-monoacetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Flaconitine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Flaconitine
Role
alias
Source
HERB_v2
Preferred
No
Name
LS-14009
Role
alias
Source
TCMBank
Preferred
No
Name
MONOACETYLACONITINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
MONOACETYLACONITINE
Role
alias
Source
HERB_v2
Preferred
No
Name
N8Y4AH95JL
Role
alias
Source
itcmdb_public
Preferred
No
Name
N8Y4AH95JL
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-Acetylaconitine3-ACETYLACONITINE [WHO-DD]3-O-ACETYLACONITINE77181-26-1ACETYLACONITINEAconitine 3-acetateAconitine 3-monoacetateFlaconitineLS-14009MONOACETYLACONITINEN8Y4AH95JL

Cross References

Trusted external identifiers retained for this final record.

Cas
77181-26-1
Herb
HBIN007871HBIN014583
Npass
NPC191751
Tcmid
304
Tcmsp
MOL004749
Sym Map
SMIT00213
Tcm Id
71908188
Pub Chem
102063144134763888138404394215990002483265153595
Tcmbank
TCMBANKIN020090TCMBANKIN020913
Etcm Ingredient
3-acetylaconitine
Itcmdb Generated
ITX-INGREDIENT-3C04F450A8D2

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,40,42H,8,14-17H2,1-7H3/t21-,22-,23+,24-,25+,26+,27-,28-,29+,30-,31+,33+,34-,35+,36-/m1/s1
Mol Wt
687.7830000000001
Cas Id
77181-26-1
Smiles
CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4(CC(C6OC(=O)C)(C(C5O)OC)O)O)OC(=O)C)OC)OC)OC(=O)C)COC
Mol Log P
1.218900000000003
Version
v1,v2
In Ch Ikey
RIPYIJVYDYCPKW-NNSXUSQFSA-N
Ob Score
37.0527119337.05271237.053
Suppress
0
Num Hdonors
2
Drug Likeness
0.267
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@@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)OC(=O)C)COC
Molecule Weight
687.86
Canonical Smiles
CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)OC(=O)C)COC
Herb Alias Names
FlaconitineMONOACETYLACONITINEACETYLACONITINE77181-26-13-O-ACETYLACONITINEN8Y4AH95JL3-ACETYLACONITINE [WHO-DD]Aconitine 3-acetateAconitine 3-monoacetate
Molecular Weight
687.330
Molecular Weight
687.77
Molecule Formula
C36H49NO12
Molecular Formula
C36H49NO12
Molecular Formula
C36H49NO12
Molecular Formula
C36H49NO12
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.960
Quantitative Estimate Of Drug Likeness（Qed）
0.267