ITCMDBv1
IngredientID 2883

(2s)-pinocembrin 7-o-[cinnamoyl(1→5)-beta-d-234apiosyl(1→2)]-beta-d-glucoside

C35H36O14

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2883
Core Entity Id
6395
Source Entity Count
1
Preferred Name
(2s)-pinocembrin 7-o-[cinnamoyl(1→5)-beta-d-234apiosyl(1→2)]-beta-d-glucoside
Name En
Pubchem Id
21579630
Smiles Canonical
C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(COC(=O)C=CC5=CC=CC=C5)O)O)C6=CC=CC=C6
Molecular Formula
C35H36O14
Molecular Weight
680.6590
Inchikey
UKYYHWOZSNNNIL-HCCBDPSZSA-N
Inchi
InChI=1S/C35H36O14/c36-16-26-29(40)30(41)31(49-34-32(42)35(43,18-45-34)17-44-27(39)12-11-19-7-3-1-4-8-19)33(48-26)46-21-13-22(37)28-23(38)15-24(47-25(28)14-21)20-9-5-2-6-10-20/h1-14,24,26,29-34,36-37,40-43H,15-18H2/b12-11+/t24-,26+,29+,30-,31+,32-,33+,34-,35+/m0/s1
Isomeric Smiles
C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@](CO4)(COC(=O)/C=C/C5=CC=CC=C5)O)O)C6=CC=CC=C6
Cas Id
Ob Score
Mol Logp
1.0066
Num H Donors
6
Num H Acceptors
14
Num Rotatable Bonds
10
Drug Likeness
0.1300
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(2s)-pinocembrin 7-o-[cinnamoyl(1→5)-beta-d-234apiosyl(1→2)]-beta-d-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-pinocembrin 7-o-[cinnamoyl(1→5)-beta-d-234apiosyl(1→2)]-beta-d-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S)-Pinocembrin 7-O-[2''-O-(5'''-O-trans
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-Pinocembrin 7-O-[2''-O-(5'''-O-trans
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-Pinocembrin 7-O-[2''-O-(5'''-O-trans-cinnamoyl)-??-D-apiofuranosyl]-??-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-Pinocembrin 7-O-[2''-O-(5'''-O-trans-cinnamoyl)-??-D-apiofuranosyl]-??-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-Pinocembrin 7-O-[5-O-(E)-cinnamoyl-I(2)-D-apiosyl-(1a2)-I(2)-D-glucoside]
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-Pinocembrin 7-O-[5-O-(E)-cinnamoyl-I(2)-D-apiosyl-(1a2)-I(2)-D-glucoside]
Role
alias
Source
itcmdb_public
Preferred
No
Name
-cinnamoyl)-beta-D-apiofuranosyl]-beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
-cinnamoyl)-beta-D-apiofuranosyl]-beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-7-[[2-O-[5-O-[(2E)-1-oxo-3-phenyl-2-propen-1-yl]-D-apio-beta-D-furanosyl]-beta-D-glucopyranosyl]oxy]-2-phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-7-[[2-O-[5-O-[(2E)-1-oxo-3-phenyl-2-propen-1-yl]-D-apio-beta-D-furanosyl]-beta-D-glucopyranosyl]oxy]-2-phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
773899-29-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
773899-29-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762710
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762710
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701150552
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701150552
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2S)-5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl]oxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2S)-5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl]oxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S)-Pinocembrin 7-O-[2''-O-(5'''-O-trans(2S)-Pinocembrin 7-O-[2''-O-(5'''-O-trans-cinnamoyl)-??-D-apiofuranosyl]-??-D-glucoside(2S)-Pinocembrin 7-O-[5-O-(E)-cinnamoyl-I(2)-D-apiosyl-(1a2)-I(2)-D-glucoside]-cinnamoyl)-beta-D-apiofuranosyl]-beta-D-glucoside4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-7-[[2-O-[5-O-[(2E)-1-oxo-3-phenyl-2-propen-1-yl]-D-apio-beta-D-furanosyl]-beta-D-glucopyranosyl]oxy]-2-phenyl-773899-29-9AKOS040762710DTXSID701150552[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2S)-5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl]oxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006822
Tcmid
17393
Pub Chem
21579630

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C35H36O14/c36-16-26-29(40)30(41)31(49-34-32(42)35(43,18-45-34)17-44-27(39)12-11-19-7-3-1-4-8-19)33(48-26)46-21-13-22(37)28-23(38)15-24(47-25(28)14-21)20-9-5-2-6-10-20/h1-14,24,26,29-34,36-37,40-43H,15-18H2/b12-11+/t24-,26+,29+,30-,31+,32-,33+,34-,35+/m0/s1
Mol Wt
680.6590000000006
Mol Log P
1.006599999999999
In Ch Ikey
UKYYHWOZSNNNIL-HCCBDPSZSA-N
Num Hdonors
6
Drug Likeness
0.13
Num Hacceptors
14
Isomeric Smiles
C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@](CO4)(COC(=O)/C=C/C5=CC=CC=C5)O)O)C6=CC=CC=C6
Canonical Smiles
C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(COC(=O)C=CC5=CC=CC=C5)O)O)C6=CC=CC=C6
Herb Alias Names
773899-29-94H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-7-[[2-O-[5-O-[(2E)-1-oxo-3-phenyl-2-propen-1-yl]-D-apio-beta-D-furanosyl]-beta-D-glucopyranosyl]oxy]-2-phenyl-DTXSID701150552AKOS040762710(2S)-Pinocembrin 7-O-[2''-O-(5'''-O-trans-cinnamoyl)-beta-D-apiofuranosyl]-beta-D-glucoside(2S)-Pinocembrin 7-O-[2''-O-(5'''-O-trans-cinnamoyl)-??-D-apiofuranosyl]-??-D-glucoside(2S)-Pinocembrin 7-O-[5-O-(E)-cinnamoyl-I(2)-D-apiosyl-(1a2)-I(2)-D-glucoside][(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2S)-5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl]oxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate
Molecular Formula
C35H36O14
Num Rotatable Bonds
10