IngredientID 11132

Apiin

C26H28O14

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Herb: 6Ingredient: 1Target: 6Links: 12

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11132
Core Entity Id: 15538
Source Entity Count: 1
Preferred Name: Apiin
Name En
Pubchem Id: 5280746
Smiles Canonical: C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O
Molecular Formula: C26H28O14
Molecular Weight: 564.4960
Inchikey: NTDLXWMIWOECHG-YRCFQSNFSA-N
Inchi: InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1
Isomeric Smiles: C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O
Cas Id: 26544-34-3
Ob Score
Mol Logp: -1.4852
Num H Donors: 8
Num H Acceptors: 14
Num Rotatable Bonds: 7
Drug Likeness: 0.1640
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Apiin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Apiin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Apiin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

apiin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

26544-34-3

Role

alias

Source

itcmdb_public

Preferred

Name

26544-34-3

Role

alias

Source

HERB_v2

Preferred

Name

6QU3EZE37U

Role

alias

Source

itcmdb_public

Preferred

Name

6QU3EZE37U

Role

alias

Source

HERB_v2

Preferred

Name

7-((2-O-beta-D-Apiofuranosyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyranone

Role

alias

Source

HERB_v2

Preferred

Name

7-((2-O-beta-D-Apiofuranosyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyranone

Role

alias

Source

itcmdb_public

Preferred

Name

7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

Apigenin-7-apioglucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Apigenin-7-apioglucoside

Role

alias

Source

HERB_v2

Preferred

Name

Apioside

Role

alias

Source

itcmdb_public

Preferred

Name

Apioside

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:15932

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:15932

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 247-780-0

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 247-780-0

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-6QU3EZE37U

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-6QU3EZE37U

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

26544-34-36QU3EZE37U7-((2-O-beta-D-Apiofuranosyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyranone7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-oneApigenin-7-apioglucosideApiosideCHEBI:15932EINECS 247-780-0UNII-6QU3EZE37U

Cross References

Trusted external identifiers retained for this final record.

Cas

26544-34-3

Herb

HBIN016486

Tcmid

1502

Tcm Id

176616728

Pub Chem

528074673755987

Tcmbank

TCMBANKIN017427

Etcm Ingredient

Apiin

Itcmdb Generated

ITX-INGREDIENT-F59A8FA792CF

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1

Mol Wt

564.4960000000003

Cas Id

26544-34-3

Smiles

C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O

Mol Log P

-1.485200000000001

In Ch Ikey

NTDLXWMIWOECHG-YRCFQSNFSA-N

Num Hdonors

Drug Likeness

0.164

Num Hacceptors

Isomeric Smiles

C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O

Canonical Smiles

C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O

Herb Alias Names

26544-34-3Apigenin-7-apioglucosideApiosideUNII-6QU3EZE37U6QU3EZE37UCHEBI:15932EINECS 247-780-07-((2-O-beta-D-Apiofuranosyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyranone7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

Molecular Weight

564.150

Molecular Weight

564.49

Molecular Formula

C26H28O14

Molecular Formula

C26H28O14

Molecular Formula

C26H28O14

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.005

Quantitative Estimate Of Drug Likeness（Qed）

0.164