IngredientID 9744

Afzelechin

C15H14O5

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Herb: 12Ingredient: 1Target: 20Links: 36

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9744
Core Entity Id: 13999
Source Entity Count: 1
Preferred Name: Afzelechin
Name En
Pubchem Id: 442154
Smiles Canonical: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)O
Molecular Formula: C15H14O5
Molecular Weight: 274.2720
Inchikey: RSYUFYQTACJFML-DZGCQCFKSA-N
Inchi: InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15+/m0/s1
Isomeric Smiles: C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)O
Cas Id: 2545-00-8
Ob Score: 23.7370
Mol Logp: 1.8405
Num H Donors: 4
Num H Acceptors: 5
Num Rotatable Bonds: 1
Drug Likeness: 0.6370
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Afzelechin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(+)-afzelechin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(+)-afzelechin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(-)-Epiafzelechin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(−)-Epiafzelechin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Afzelechin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Afzelechin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Afzelechin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Epi-Afzelechin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Epi-afzelechin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Epi-afzelechin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

孩儿茶

Role

TCM_name

Source

TCMBank

Preferred

Name

庵摩勒

Role

TCM_name

Source

TCMBank

Preferred

Name

AN MO LE

Role

TCM_name2

Source

TCMBank

Preferred

Name

HAI ER CHA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Cutechu

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Emblic Leafflower

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-Afzelechin

Role

alias

Source

HERB_v2

Preferred

Name

(+)-Afzelechin

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-Epiafzelechin

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-Epiafzelechin

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3R)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3R)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,3R)-epiafzelechin

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3R)-epiafzelechin

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,3S)-afzelechin

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3S)-afzelechin

Role

alias

Source

itcmdb_public

Preferred

Name

2,3-cis-epiafzelechin

Role

alias

Source

itcmdb_public

Preferred

Name

2,3-cis-epiafzelechin

Role

alias

Source

HERB_v2

Preferred

Name

24808-04-6

Role

alias

Source

HERB_v2

Preferred

Name

24808-04-6

Role

alias

Source

itcmdb_public

Preferred

Name

2545-00-8

Role

alias

Source

HERB_v2

Preferred

Name

2545-00-8

Role

alias

Source

itcmdb_public

Preferred

Name

2H-1-benzopyran-3,5,7-triol, 3,4-dihydro-2-(4-hydroxyphenyl)-, (2R,3R)-

Role

alias

Source

itcmdb_public

Preferred

Name

2H-1-benzopyran-3,5,7-triol, 3,4-dihydro-2-(4-hydroxyphenyl)-, (2R,3R)-

Role

alias

Source

HERB_v2

Preferred

Name

3,4',5,7-Flavantetrol, (+)-

Role

alias

Source

HERB_v2

Preferred

Name

3,4',5,7-Flavantetrol, (+)-

Role

alias

Source

itcmdb_public

Preferred

Name

3,5,7,4'-Tetrahydroxyflavan

Role

alias

Source

HERB_v2

Preferred

Name

3,5,7,4'-Tetrahydroxyflavan

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:2507

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:2507

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:31028

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:31028

Role

alias

Source

HERB_v2

Preferred

Name

EPIAFZELECHIN (2R,3R)(-)

Role

alias

Source

itcmdb_public

Preferred

Name

EPIAFZELECHIN (2R,3R)(-)

Role

alias

Source

HERB_v2

Preferred

Name

NSC-135065

Role

alias

Source

HERB_v2

Preferred

Name

NSC-135065

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-W782YDV47U

Role

alias

Source

HERB_v2

Preferred

Name

UNII-W782YDV47U

Role

alias

Source

itcmdb_public

Preferred

Name

W782YDV47U

Role

alias

Source

HERB_v2

Preferred

Name

W782YDV47U

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(+)-afzelechin(-)-Epiafzelechin(−)-EpiafzelechinEpi-Afzelechin孩儿茶庵摩勒AN MO LEHAI ER CHACutechuEmblic Leafflower(2R,3R)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol(2R,3R)-epiafzelechin(2R,3S)-afzelechin2,3-cis-epiafzelechin24808-04-62545-00-82H-1-benzopyran-3,5,7-triol, 3,4-dihydro-2-(4-hydroxyphenyl)-, (2R,3R)-3,4',5,7-Flavantetrol, (+)-3,5,7,4'-TetrahydroxyflavanCHEBI:2507CHEBI:31028EPIAFZELECHIN (2R,3R)(-)NSC-135065UNII-W782YDV47UW782YDV47U

Cross References

Trusted external identifiers retained for this final record.

Cas

2545-00-8

Herb

HBIN014785HBIN014786HBIN025256

Npass

NPC207179NPC278552NPC293138

Tcmid

258076776818

Tcmsp

MOL006775MOL008422

Sym Map

SMIT08341SMIT09715SMIT18969

Tcm Id

157849915

Pub Chem

442154443639

Tcmbank

TCMBANKIN016814TCMBANKIN041828

Etcm Ingredient

(+)-afzelechin(-)-Epiafzelechin

Itcmdb Generated

ITX-INGREDIENT-40D4F86C0B07ITX-INGREDIENT-71D6B76A894FITX-INGREDIENT-BF1E3AE46D16ITX-INGREDIENT-E0DB0C74E4EE

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15+/m0/s1InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15-/m1/s1

Mol Wt

274.272

Cas Id

2545-00-8

Mol Log P

1.840500000000002

Version

v1,v2

In Ch Ikey

RSYUFYQTACJFML-DZGCQCFKSA-NRSYUFYQTACJFML-UKRRQHHQSA-N

Ob Score

23.73723.7372279328.537767828.538

Suppress

Tcm Name

孩儿茶庵摩勒

Tcm Name2

AN MO LEHAI ER CHA

Mol2 Path

/TCM_database/2007_3d_all/00677.mol2/TCM_database/2007_3d_all/06819.mol2

Reference

660713, 3028, 3094

Num Hdonors

Tcm Name En

CutechuEmblic Leafflower

Drug Likeness

0.637

Num Hacceptors

Isomeric Smiles

C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)OC1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)O

Molecule Weight

274.29

Canonical Smiles

C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)O

Herb Alias Names

(+)-Afzelechin2545-00-8UNII-W782YDV47U3,4',5,7-Flavantetrol, (+)-NSC-135065CHEBI:2507W782YDV47U(2R,3S)-afzelechin3,5,7,4'-Tetrahydroxyflavan

Molecular Weight

274.080892.260

Molecular Formula

C15H14O5C48H44O17

Molecular Formula

C15H14O5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.0930.710

Quantitative Estimate Of Drug Likeness（Qed）

0.0930.637