ITCMDBv1
IngredientID 2542

(2r,3r,4s)-2-(3,4-dihydroxyphenyl)-4-(2,4,6-trihydroxyphenyl)chroman-3,5,7-triol

C21H18O9

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 7Links: 10
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2542
Core Entity Id
6013
Source Entity Count
1
Preferred Name
(2r,3r,4s)-2-(3,4-dihydroxyphenyl)-4-(2,4,6-trihydroxyphenyl)chroman-3,5,7-triol
Name En
Pubchem Id
14009028
Smiles Canonical
C1=CC(=C(C=C1C2C(C(C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C=C4O)O)O)O)O)O
Molecular Formula
C21H18O9
Molecular Weight
414.3660
Inchikey
OKJJBTUOKCQSPH-PWRODBHTSA-N
Inchi
InChI=1S/C21H18O9/c22-9-4-13(26)17(14(27)5-9)19-18-15(28)6-10(23)7-16(18)30-21(20(19)29)8-1-2-11(24)12(25)3-8/h1-7,19-29H/t19-,20+,21+/m0/s1
Isomeric Smiles
C1=CC(=C(C=C1[C@@H]2[C@@H]([C@H](C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C=C4O)O)O)O)O)O
Cas Id
Ob Score
72.4086
Mol Logp
2.2523
Num H Donors
8
Num H Acceptors
9
Num Rotatable Bonds
2
Drug Likeness
0.2930
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(2R,3R,4S)-2-(3,4-Dihydroxyphenyl)-4-(2,4,6-Trihydroxyphenyl)Chroman-3,5,7-Triol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R,3R,4S)-2-(3,4-Dihydroxyphenyl)-4-(2,4,6-Trihydroxyphenyl)Chroman-3,5,7-Triol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2,4,6-trihydroxyphenyl)chroman-3,5,7-triol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2,4,6-trihydroxyphenyl)chroman-3,5,7-triol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r,3r,4s)-2-(3,4-dihydroxyphenyl)-4-(2,4,6-trihydroxyphenyl)chroman-3,5,7-triol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2r,3r,4s)-2-(3,4-dihydroxyphenyl)-4-(2,4,6-trihydroxyphenyl)chroman-3,5,7-triol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2,4,6-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2,4,6-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
61541-02-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
61541-02-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1223837
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1223837
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12020074
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12020074
Role
alias
Source
itcmdb_public
Preferred
No
Name
Prodelphinidin B6
Role
alias
Source
HERB_v2
Preferred
No
Name
Prodelphinidin B6
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL13934804
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13934804
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2,4,6-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol61541-02-4CHEMBL1223837LMPK12020074Prodelphinidin B6SCHEMBL13934804

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006425
Npass
NPC178054
Tcmsp
MOL012583
Sym Map
SMIT13327
Pub Chem
14009028
Tcmbank
TCMBANKIN008131
Etcm Ingredient
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2,4,6-trihydroxyphenyl)chroman-3,5,7-triol
Itcmdb Generated
ITX-INGREDIENT-BC71DCC4E6D6

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C21H18O9/c22-9-4-13(26)17(14(27)5-9)19-18-15(28)6-10(23)7-16(18)30-21(20(19)29)8-1-2-11(24)12(25)3-8/h1-7,19-29H/t19-,20+,21+/m0/s1
Mol Wt
414.366
Mol Log P
2.252300000000003
Version
v1,v2
In Ch Ikey
OKJJBTUOKCQSPH-PWRODBHTSA-N
Ob Score
72.4085748972.40857572.409
Suppress
0
Num Hdonors
8
Drug Likeness
0.293
Num Hacceptors
9
Isomeric Smiles
C1=CC(=C(C=C1[C@@H]2[C@@H]([C@H](C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C=C4O)O)O)O)O)O
Molecule Weight
414.39
Canonical Smiles
C1=CC(=C(C=C1C2C(C(C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C=C4O)O)O)O)O)O
Herb Alias Names
Prodelphinidin B6CHEMBL1223837SCHEMBL13934804LMPK12020074(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2,4,6-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol61541-02-4
Molecular Weight
414.100
Molecular Weight
414.39
Molecular Formula
C21H18O9
Molecular Formula
C21H18O9
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.448
Quantitative Estimate Of Drug Likeness（Qed）
0.293