ITCMDBv1
IngredientID 10091

Alkaloids

C66H76N8O17

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10091
Core Entity Id
14382
Source Entity Count
1
Preferred Name
Alkaloids
Name En
Pubchem Id
56841786
Smiles Canonical
CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2.CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C.CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.C(C(C(=O)O)O)(C(=O)O)O
Molecular Formula
C66H76N8O17
Molecular Weight
1253.3730
Inchikey
BDGSJEJXSCXBHW-HUUVABQVSA-N
Inchi
InChI=1S/C33H35N5O5.C17H23NO3.C12H12N2O3.C4H6O6/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;5-1(3(7)8)2(6)4(9)10/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39);2-6,13-16,19H,7-11H2,1H3;3-7H,2H2,1H3,(H2,13,14,15,16,17);1-2,5-6H,(H,7,8)(H,9,10)/t21-,25-,26+,27+,32-,33+;;;/m1.../s1
Isomeric Smiles
CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2.C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C.CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.C(C(C(=O)O)O)(C(=O)O)O
Cas Id
Ob Score
Mol Logp
2.4995
Num H Donors
10
Num H Acceptors
17
Num Rotatable Bonds
13
Drug Likeness
0.0600
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Alkaloids
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Alkaloids
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alkaloids
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alkaloids
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alkaloids
Role
preferred
Source
TCMBank
Preferred
Yes
Name
57657-51-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
57657-51-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Belladonna alkaloid, ergotamine, phenobarbital drug combination
Role
alias
Source
itcmdb_public
Preferred
No
Name
Belladonna alkaloid, ergotamine, phenobarbital drug combination
Role
alias
Source
HERB_v2
Preferred
No
Name
Bellergal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bellergal
Role
alias
Source
HERB_v2
Preferred
No
Name
Bellergal-S
Role
alias
Source
HERB_v2
Preferred
No
Name
Bellergal-S
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30206356
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30206356
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

57657-51-9Belladonna alkaloid, ergotamine, phenobarbital drug combinationBellergalBellergal-SDTXSID30206356

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN015172
Tcmid
24043
Sym Map
SMIT22254
Pub Chem
56841786
Tcmbank
TCMBANKIN022023
Itcmdb Generated
ITX-INGREDIENT-0F108568A8F2

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C33H35N5O5.C17H23NO3.C12H12N2O3.C4H6O6/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;5-1(3(7)8)2(6)4(9)10/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39);2-6,13-16,19H,7-11H2,1H3;3-7H,2H2,1H3,(H2,13,14,15,16,17);1-2,5-6H,(H,7,8)(H,9,10)/t21-,25-,26+,27+,32-,33+;;;/m1.../s1
Mol Wt
1253.373
Smiles
CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2.CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C.CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.C(C(C(=O)O)O)(C(=O)O)O
Mol Log P
2.49950000000001
Version
v2
In Ch Ikey
BDGSJEJXSCXBHW-HUUVABQVSA-N
Suppress
0
Num Hdonors
10
Drug Likeness
0.06
Num Hacceptors
17
Isomeric Smiles
CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2.C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C.CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.C(C(C(=O)O)O)(C(=O)O)O
Canonical Smiles
CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2.CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C.CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.C(C(C(=O)O)O)(C(=O)O)O
Herb Alias Names
57657-51-9BellergalBellergal-SDTXSID30206356Belladonna alkaloid, ergotamine, phenobarbital drug combination
Molecular Formula
C66H76N8O17
Molecular Formula
C66H76N8O17
Num Rotatable Bonds
13