ITCMDBv1
IngredientID 13913

Catechin 7-o-beta-d-xyloside

C20H22O10

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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: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13913
Core Entity Id
18632
Source Entity Count
1
Preferred Name
Catechin 7-o-beta-d-xyloside
Name En
Pubchem Id
73533
Smiles Canonical
C1C(C(OC2=CC(=CC(=C21)O)OC3C(C(C(CO3)O)O)O)C4=CC(=C(C=C4)O)O)O
Molecular Formula
C20H22O10
Molecular Weight
422.3860
Inchikey
UQKKDJWFQBNZBJ-MLYGIHNMSA-N
Inchi
InChI=1S/C20H22O10/c21-11-2-1-8(3-13(11)23)19-14(24)6-10-12(22)4-9(5-16(10)30-19)29-20-18(27)17(26)15(25)7-28-20/h1-5,14-15,17-27H,6-7H2/t14-,15+,17-,18+,19+,20-/m0/s1
Isomeric Smiles
C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)C4=CC(=C(C=C4)O)O)O
Cas Id
Ob Score
Mol Logp
-0.3417
Num H Donors
7
Num H Acceptors
10
Num Rotatable Bonds
3
Drug Likeness
0.3250
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Catechin 7-O--beta-D-xyloside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Catechin 7-o-beta-d-xyloside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Catechin 7-o-beta-d-xyloside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-catechin 7-O-beta-D-xyloside
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-catechin 7-O-beta-D-xyloside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl beta-D-xylopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl beta-D-xylopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
42830-48-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
42830-48-8
Role
alias
Source
HERB_v2
Preferred
No
Name
A-D-xylopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Catechin 7-xyloside
Role
alias
Source
HERB_v2
Preferred
No
Name
Catechin 7-xyloside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Catechin-7-O-
Role
alias
Source
HERB_v2
Preferred
No
Name
Catechin-7-O-beta-D-xylopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Catechin-7-O-beta-D-xylopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Catechin-7-O-|A-D-xylopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC115491
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC115491
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Catechin 7-O--beta-D-xyloside(+)-catechin 7-O-beta-D-xyloside(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl beta-D-xylopyranoside(2S,3R,4S,5R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol42830-48-8A-D-xylopyranosideCatechin 7-xylosideCatechin-7-O-Catechin-7-O-beta-D-xylopyranosideCatechin-7-O-|A-D-xylopyranosideNSC115491

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN019936
Tcmid
3317
Pub Chem
73533
Etcm Ingredient
Catechin 7-O--beta-D-xyloside
Itcmdb Generated
ITX-INGREDIENT-F56666F33FDB

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H22O10/c21-11-2-1-8(3-13(11)23)19-14(24)6-10-12(22)4-9(5-16(10)30-19)29-20-18(27)17(26)15(25)7-28-20/h1-5,14-15,17-27H,6-7H2/t14-,15+,17-,18+,19+,20-/m0/s1
Mol Wt
422.3860000000001
Mol Log P
-0.3416999999999998
In Ch Ikey
UQKKDJWFQBNZBJ-MLYGIHNMSA-N
Num Hdonors
7
Drug Likeness
0.325
Num Hacceptors
10
Isomeric Smiles
C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)C4=CC(=C(C=C4)O)O)O
Canonical Smiles
C1C(C(OC2=CC(=CC(=C21)O)OC3C(C(C(CO3)O)O)O)C4=CC(=C(C=C4)O)O)O
Herb Alias Names
Catechin 7-xyloside42830-48-8Catechin-7-O-|A-D-xylopyranoside(+)-catechin 7-O-beta-D-xylosideCatechin-7-O-beta-D-xylopyranosideNSC115491(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl beta-D-xylopyranosideCatechin7-xyloside(2S,3R,4S,5R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol
Molecular Weight
422.120
Molecular Formula
C20H22O10
Molecular Formula
C20H22O10
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.046
Quantitative Estimate Of Drug Likeness（Qed）
0.325