ITCMDBv1
IngredientID 2779

(2s,3s)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chroman-4-one

C26H30O11

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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2779
Core Entity Id
6277
Source Entity Count
1
Preferred Name
(2s,3s)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chroman-4-one
Name En
Pubchem Id
7163182
Smiles Canonical
CC(=CCC1=C(C=C(C2=C1OC(C(C2=O)O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)C
Molecular Formula
C26H30O11
Molecular Weight
518.5150
Inchikey
GRDZTDZJQRPNCN-MMDZVIBYSA-N
Inchi
InChI=1S/C26H30O11/c1-11(2)3-8-14-16(35-26-23(34)21(32)19(30)17(10-27)36-26)9-15(29)18-20(31)22(33)24(37-25(14)18)12-4-6-13(28)7-5-12/h3-7,9,17,19,21-24,26-30,32-34H,8,10H2,1-2H3/t17-,19-,21+,22-,23-,24+,26-/m1/s1
Isomeric Smiles
CC(=CCC1=C(C=C(C2=C1O[C@H]([C@@H](C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C
Cas Id
Ob Score
3.5806
Mol Logp
0.4625
Num H Donors
7
Num H Acceptors
11
Num Rotatable Bonds
6
Drug Likeness
0.2630
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(2S,3S)-3,5-Dihydroxy-2-(4-Hydroxyphenyl)-8-(3-Methylbut-2-Enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-Chroman-4-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S,3S)-3,5-Dihydroxy-2-(4-Hydroxyphenyl)-8-(3-Methylbut-2-Enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-Chroman-4-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S,3S)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chroman-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s,3s)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chroman-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s,3s)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chroman-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S,3S)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC04273377
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S,3S)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chroman-4-one(2S,3S)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one(2S,3S)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromanoneZINC04273377

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006702
Tcmsp
MOL004411
Sym Map
SMIT06337
Pub Chem
7163182
Tcmbank
TCMBANKIN023098

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C26H30O11/c1-11(2)3-8-14-16(35-26-23(34)21(32)19(30)17(10-27)36-26)9-15(29)18-20(31)22(33)24(37-25(14)18)12-4-6-13(28)7-5-12/h3-7,9,17,19,21-24,26-30,32-34H,8,10H2,1-2H3/t17-,19-,21+,22-,23-,24+,26-/m1/s1
Mol Wt
518.5150000000002
Mol Log P
0.4624999999999991
Version
v1,v2
In Ch Ikey
GRDZTDZJQRPNCN-MMDZVIBYSA-N
Ob Score
3.5806183.5806180783.581
Suppress
0
Num Hdonors
7
Drug Likeness
0.263
Num Hacceptors
11
Isomeric Smiles
CC(=CCC1=C(C=C(C2=C1O[C@H]([C@@H](C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C
Molecule Weight
518.56
Canonical Smiles
CC(=CCC1=C(C=C(C2=C1OC(C(C2=O)O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)C
Molecular Weight
518.56
Molecular Formula
C26H30O11
Num Rotatable Bonds
6