ITCMDBv1
IngredientID 14138

Chalcononaringenin 2'-o-beta-d-glucoside-4'-o-beta-gentiobioside

C33H42O20

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14138
Core Entity Id
18883
Source Entity Count
1
Preferred Name
Chalcononaringenin 2'-o-beta-d-glucoside-4'-o-beta-gentiobioside
Name En
Pubchem Id
42607607
Smiles Canonical
C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O
Molecular Formula
C33H42O20
Molecular Weight
758.6790
Inchikey
VTFGBUPKGZVIHW-IAVAKCGNSA-N
Inchi
InChI=1S/C33H42O20/c34-9-18-22(39)25(42)28(45)31(51-18)48-11-20-24(41)27(44)29(46)32(53-20)49-14-7-16(38)21(15(37)6-3-12-1-4-13(36)5-2-12)17(8-14)50-33-30(47)26(43)23(40)19(10-35)52-33/h1-8,18-20,22-36,38-47H,9-11H2/b6-3+/t18?,19?,20?,22-,23-,24-,25+,26+,27+,28?,29?,30?,31-,32-,33-/m1/s1
Isomeric Smiles
C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O[C@H]3C([C@H]([C@@H](C(O3)CO)O)O)O)O[C@H]4C([C@H]([C@@H](C(O4)CO[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-4.8245
Num H Donors
13
Num H Acceptors
20
Num Rotatable Bonds
12
Drug Likeness
0.0710
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Chalcononaringenin 2'-o-beta-d-glucoside-4'-o-beta-gentiobioside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chalcononaringenin 2'-o-beta-d-glucoside-4'-o-beta-gentiobioside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,2',4',6'-Tetrahydroxychalcone 2'-O-glucoside 4'-O-gentobioside
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,2',4',6'-Tetrahydroxychalcone 2'-O-glucoside 4'-O-gentobioside
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:197202
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:197202
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chalconaringenin 2'-O-glucoside 4'-O-gentobioside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chalconaringenin 2'-O-glucoside 4'-O-gentobioside
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12120255
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12120255
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-en-1-one4,2',4',6'-Tetrahydroxychalcone 2'-O-glucoside 4'-O-gentobiosideCHEBI:197202Chalconaringenin 2'-O-glucoside 4'-O-gentobiosideLMPK12120255

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN020195
Tcmid
3456
Pub Chem
42607607

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C33H42O20/c34-9-18-22(39)25(42)28(45)31(51-18)48-11-20-24(41)27(44)29(46)32(53-20)49-14-7-16(38)21(15(37)6-3-12-1-4-13(36)5-2-12)17(8-14)50-33-30(47)26(43)23(40)19(10-35)52-33/h1-8,18-20,22-36,38-47H,9-11H2/b6-3+/t18?,19?,20?,22-,23-,24-,25+,26+,27+,28?,29?,30?,31-,32-,33-/m1/s1
Mol Wt
758.6790000000008
Mol Log P
-4.824499999999992
In Ch Ikey
VTFGBUPKGZVIHW-IAVAKCGNSA-N
Num Hdonors
13
Drug Likeness
0.071
Num Hacceptors
20
Isomeric Smiles
C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O[C@H]3C([C@H]([C@@H](C(O3)CO)O)O)O)O[C@H]4C([C@H]([C@@H](C(O4)CO[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)O)O)O)O
Canonical Smiles
C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O
Herb Alias Names
Chalconaringenin 2'-O-glucoside 4'-O-gentobioside4,2',4',6'-Tetrahydroxychalcone 2'-O-glucoside 4'-O-gentobiosideCHEBI:197202LMPK12120255(E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-en-1-one
Molecular Formula
C33H42O20
Num Rotatable Bonds
12