ITCMDBv1
IngredientID 16895

Diandraflavone

C28H32O13

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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: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16895
Core Entity Id
21948
Source Entity Count
1
Preferred Name
Diandraflavone
Name En
Diandraflavone
Pubchem Id
21580252
Smiles Canonical
CC1C(C(CC(O1)C2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)O)O
Molecular Formula
C28H32O13
Molecular Weight
576.5510
Inchikey
GJQWEXQXMZQZBX-BFPHBORISA-N
Inchi
InChI=1S/C28H32O13/c1-11-23(32)15(31)8-18(38-11)22-17(37-2)9-19-21(25(22)34)14(30)7-16(40-19)12-3-5-13(6-4-12)39-28-27(36)26(35)24(33)20(10-29)41-28/h3-7,9,11,15,18,20,23-24,26-29,31-36H,8,10H2,1-2H3/t11-,15-,18-,20-,23+,24-,26+,27-,28-/m1/s1
Isomeric Smiles
C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)C2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O)O
Cas Id
Ob Score
Mol Logp
-0.0754
Num H Donors
7
Num H Acceptors
13
Num Rotatable Bonds
6
Drug Likeness
0.2050
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Diandraflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Diandraflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Diandraflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
二蕊荷莲豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ER RUI HE LIAN DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(6R)-2,6-anhydro-1,5-dideoxy-6-(2-(4-(beta-D-glucopyranosyloxy)phenyl)-5-hydroxy-7-methoxy-4-oxo-4H-chromen-6-yl)-D-arabino-hexitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6R)-2,6-anhydro-1,5-dideoxy-6-{2-[4-(beta-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-4-oxo-4H-chromen-6-yl}-D-arabino-hexitol
Role
alias
Source
HERB_v2
Preferred
No
Name
6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-7-methoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-7-methoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
745070-23-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
745070-23-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65754
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65754
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27134236
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27134236
Role
alias
Source
HERB_v2
Preferred
No
Name
diandraflavone
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

二蕊荷莲豆ER RUI HE LIAN DOU(6R)-2,6-anhydro-1,5-dideoxy-6-(2-(4-(beta-D-glucopyranosyloxy)phenyl)-5-hydroxy-7-methoxy-4-oxo-4H-chromen-6-yl)-D-arabino-hexitol(6R)-2,6-anhydro-1,5-dideoxy-6-{2-[4-(beta-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-4-oxo-4H-chromen-6-yl}-D-arabino-hexitol6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-7-methoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one745070-23-9CHEBI:65754Q27134236

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN023563
Npass
NPC327723
Tcmid
5352
Tcm Id
17269
Pub Chem
21580252
Tcmbank
TCMBANKIN045119

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C28H32O13/c1-11-23(32)15(31)8-18(38-11)22-17(37-2)9-19-21(25(22)34)14(30)7-16(40-19)12-3-5-13(6-4-12)39-28-27(36)26(35)24(33)20(10-29)41-28/h3-7,9,11,15,18,20,23-24,26-29,31-36H,8,10H2,1-2H3/t11-,15-,18-,20-,23+,24-,26+,27-,28-/m1/s1
Mol Wt
576.5510000000003
Mol Log P
-0.07540000000000058
In Ch Ikey
GJQWEXQXMZQZBX-BFPHBORISA-N
Tcm Name
二蕊荷莲豆
Tcm Name2
ER RUI HE LIAN DOU
Mol2 Path
/TCM_database/2007_3d_all/05353.mol2
Reference
4758
Num Hdonors
7
Drug Likeness
0.205
Num Hacceptors
13
Isomeric Smiles
C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)C2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O)O
Canonical Smiles
CC1C(C(CC(O1)C2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)O)O
Herb Alias Names
CHEBI:65754(6R)-2,6-anhydro-1,5-dideoxy-6-{2-[4-(beta-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-4-oxo-4H-chromen-6-yl}-D-arabino-hexitol(6R)-2,6-anhydro-1,5-dideoxy-6-(2-(4-(beta-D-glucopyranosyloxy)phenyl)-5-hydroxy-7-methoxy-4-oxo-4H-chromen-6-yl)-D-arabino-hexitolQ271342366-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-7-methoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one745070-23-9
Molecular Weight
576.5 g/mol
Molecular Formula
C28H32O13
Num Rotatable Bonds
6