ITCMDBv1
IngredientID 12200

Benzoylmesaconine

C31H43NO10

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Herb: 12Ingredient: 1Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12200
Core Entity Id
16728
Source Entity Count
1
Preferred Name
Benzoylmesaconine
Name En
Pubchem Id
102004490
Smiles Canonical
CN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC
Molecular Formula
C31H43NO10
Molecular Weight
589.6820
Inchikey
PULWZCUZNRVAHT-IJNXHYLPSA-N
Inchi
InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18+,19-,20+,21+,22-,23?,24+,25-,26+,28+,29-,30+,31-/m1/s1
Isomeric Smiles
CN1C[C@@]2([C@@H](C[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)O)OC)OC)O)COC
Cas Id
519-09-5
Ob Score
8.5530
Mol Logp
-0.3128
Num H Donors
4
Num H Acceptors
11
Num Rotatable Bonds
7
Drug Likeness
0.3110
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Benzoylmesaconine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Benzoylmesaconine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Benzoylmesaconine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Benzoylmesaconine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Benzoylmesaconine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Benzoylmesaconine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
乌头(川乌)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU TOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Monkshood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
14-benzoylmesaconine
Role
alias
Source
itcmdb_public
Preferred
No
Name
14-benzoylmesaconine
Role
alias
Source
HERB_v2
Preferred
No
Name
1ST40291
Role
alias
Source
itcmdb_public
Preferred
No
Name
1ST40291
Role
alias
Source
HERB_v2
Preferred
No
Name
63238-67-5
Role
alias
Source
HERB_v2
Preferred
No
Name
63238-67-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-34000
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-34000
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132630
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132630
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2062952
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2062952
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-51030
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-51030
Role
alias
Source
HERB_v2
Preferred
No
Name
Mesaconine 14-benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Mesaconine 14-benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoylmesaconitine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
benzoylmesaconitine
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

乌头(川乌)WU TOUCommon Monkshood14-benzoylmesaconine1ST4029163238-67-5AC-34000CHEBI:132630CHEMBL2062952DA-51030Mesaconine 14-benzoate[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoateBenzoylmesaconitine

Cross References

Trusted external identifiers retained for this final record.

Cas
519-09-5
Herb
HBIN017822HBIN017823
Tcmid
2247
Tcmsp
MOL002093
Sym Map
SMIT00141SMIT22568
Tcm Id
161376364
Pub Chem
1020044901251216161316737971316751751334333913343340134715410138114715145925535146159373248326572483265978358527122173204
Tcmbank
TCMBANKIN041727TCMBANKIN014432
Etcm Ingredient
Benzoylmesaconine
Itcmdb Generated
ITX-INGREDIENT-704FF9B5D34D

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredients,Other ingredients
In Ch I
InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18+,19-,20+,21+,22-,23?,24+,25-,26+,28+,29-,30+,31-/m1/s1
Mol Wt
589.6820000000001
Cas Id
519-09-5
Smiles
CN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC
Mol Log P
-0.3127999999999973
Version
v1,v2
In Ch Ikey
PULWZCUZNRVAHT-IJNXHYLPSA-N
Ob Score
8.5529518.5529513168.553
Suppress
0
Tcm Name
乌头(川乌)
Tcm Name2
WU TOU
Mol2 Path
/TCM_database/2007_3d_all/02247.mol2
Reference
5451
Num Hdonors
4
Tcm Name En
Common Monkshood
Drug Likeness
0.311
Num Hacceptors
11
Isomeric Smiles
CN1C[C@@]2([C@@H](C[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)O)OC)OC)O)COC
Molecule Weight
589.75
Canonical Smiles
CN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC
Herb Alias Names
63238-67-5Mesaconine 14-benzoate14-benzoylmesaconine[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoateCHEMBL2062952CHEBI:1326301ST40291AC-34000DA-51030
Molecular Weight
589.290
Molecular Weight
289.33
Molecule Formula
C31H43NO10|C31H43O10N
Molecular Formula
C31H43NO10
Molecular Formula
C31H43NO10
Molecular Formula
C31H43NO10
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.952
Quantitative Estimate Of Drug Likeness（Qed）
0.311