IngredientID 26235
Methyl epipodophyllate 7'-o-beta-d-glucopyranos-yl-(1→6)-beta-d-glucopyranoside
C16H19I3N2O8
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26235
- Core Entity Id
- 32351
- Source Entity Count
- 1
- Preferred Name
- Methyl epipodophyllate 7'-o-beta-d-glucopyranos-yl-(1→6)-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 198369
- Smiles Canonical
- CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NC)I)OC2C(C(C(C(O2)CO)O)O)O)I
- Molecular Formula
- C16H19I3N2O8
- Molecular Weight
- 748.0460
- Inchikey
- NGOYURKHFAWGEJ-TVKQLUOBSA-N
- Inchi
- InChI=1S/C16H19I3N2O8/c1-4(23)21-10-7(17)6(15(27)20-2)8(18)14(9(10)19)29-16-13(26)12(25)11(24)5(3-22)28-16/h5,11-13,16,22,24-26H,3H2,1-2H3,(H,20,27)(H,21,23)/t5-,11-,12+,13-,16+/m1/s1
- Isomeric Smiles
- CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NC)I)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)I
- Cas Id
- Ob Score
- Mol Logp
- -0.0029
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl epipodophyllate 7'-O--beta-D-Glucopyranosyl-(1->6)--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl epipodophyllate 7'-o-beta-d-glucopyranos-yl-(1→6)-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl epipodophyllate 7'-o-beta-d-glucopyranos-yl-(1→6)-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,4,5-Triiodo-3-acetamido-5-N-methylcarboxamidophenyl- D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,5-Triiodo-3-acetamido-5-N-methylcarboxamidophenyl- D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4,6-Triiodo-3-acetamido-5-N-methylcarboxamidophenyl beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,6-Triiodo-3-acetamido-5-N-methylcarboxamidophenyl beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(Acetylamino)-5-(beta-D-glucopyranosyloxy)-2,4,6-triiodo-N-methylbenzamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(Acetylamino)-5-(beta-D-glucopyranosyloxy)-2,4,6-triiodo-N-methylbenzamide
Role
alias
Source
HERB_v2
Preferred
No
Name
3-acetamido-2,4,6-triiodo-N-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-acetamido-2,4,6-triiodo-N-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Acetamido-3-(beta-D-glucopyranos-1-yloxy)-N-methyl-2,4,6-triiodobenzenecarboxamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Acetamido-3-(beta-D-glucopyranos-1-yloxy)-N-methyl-2,4,6-triiodobenzenecarboxamide
Role
alias
Source
HERB_v2
Preferred
No
Name
58199-95-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
58199-95-4
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 1609797
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 1609797
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenecarboxamide, 5-acetamido-3-(beta-D-glucopyranos-1-yloxy)-N-methyl-2,4,6-triiodo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzenecarboxamide, 5-acetamido-3-(beta-D-glucopyranos-1-yloxy)-N-methyl-2,4,6-triiodo-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20206941
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20206941
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Methyl epipodophyllate 7'-O--beta-D-Glucopyranosyl-(1->6)--beta-D-glucopyranoside2,4,5-Triiodo-3-acetamido-5-N-methylcarboxamidophenyl- D-glucopyranoside2,4,6-Triiodo-3-acetamido-5-N-methylcarboxamidophenyl beta-D-glucopyranoside3-(Acetylamino)-5-(beta-D-glucopyranosyloxy)-2,4,6-triiodo-N-methylbenzamide3-acetamido-2,4,6-triiodo-N-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide5-Acetamido-3-(beta-D-glucopyranos-1-yloxy)-N-methyl-2,4,6-triiodobenzenecarboxamide58199-95-4BRN 1609797Benzenecarboxamide, 5-acetamido-3-(beta-D-glucopyranos-1-yloxy)-N-methyl-2,4,6-triiodo-DTXSID20206941
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035203
Tcmid
14393
Pub Chem
198369
Etcm Ingredient
Methyl epipodophyllate 7'-O--beta-D-Glucopyranosyl-(1->6)--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-283033602B5B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H19I3N2O8/c1-4(23)21-10-7(17)6(15(27)20-2)8(18)14(9(10)19)29-16-13(26)12(25)11(24)5(3-22)28-16/h5,11-13,16,22,24-26H,3H2,1-2H3,(H,20,27)(H,21,23)/t5-,11-,12+,13-,16+/m1/s1
Mol Wt
748.0460000000003
Mol Log P
-0.002899999999999792
In Ch Ikey
NGOYURKHFAWGEJ-TVKQLUOBSA-N
Num Hdonors
6
Drug Likeness
0.23
Num Hacceptors
8
Isomeric Smiles
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NC)I)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)I
Canonical Smiles
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NC)I)OC2C(C(C(C(O2)CO)O)O)O)I
Herb Alias Names
58199-95-4BRN 1609797DTXSID202069412,4,5-Triiodo-3-acetamido-5-N-methylcarboxamidophenyl- D-glucopyranoside2,4,5-Triiodo-3-acetamido-5-N-methylcarboxamidophenyl-D-glucopyranoside2,4,6-Triiodo-3-acetamido-5-N-methylcarboxamidophenyl beta-D-glucopyranoside5-Acetamido-3-(beta-D-glucopyranos-1-yloxy)-N-methyl-2,4,6-triiodobenzenecarboxamide3-(Acetylamino)-5-(beta-D-glucopyranosyloxy)-2,4,6-triiodo-N-methylbenzamideBenzenecarboxamide, 5-acetamido-3-(beta-D-glucopyranos-1-yloxy)-N-methyl-2,4,6-triiodo-3-acetamido-2,4,6-triiodo-N-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
Molecular Weight
770.260
Molecular Formula
C35H46O19
Molecular Formula
C16H19I3N2O8
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.156
Quantitative Estimate Of Drug Likeness（Qed）
0.105