IngredientID 23484

Kaempferol-3-o-(2'',6''-di-o-(e)-p-coumaroyl-beta-d-glucopyranoside)

C39H32O15

Relationship Network

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 23484
Core Entity Id: 29287
Source Entity Count: 1
Preferred Name: Kaempferol-3-o-(2'',6''-di-o-(e)-p-coumaroyl-beta-d-glucopyranoside)
Name En
Pubchem Id: 14375765
Smiles Canonical: C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC(=O)C=CC6=CC=C(C=C6)O)O)O)O
Molecular Formula: C39H32O15
Molecular Weight: 740.6700
Inchikey: YXXQUJGFZPLXJV-GQDYELJVSA-N
Inchi: InChI=1S/C39H32O15/c40-23-9-1-20(2-10-23)5-15-30(45)50-19-29-33(47)35(49)38(53-31(46)16-6-21-3-11-24(41)12-4-21)39(52-29)54-37-34(48)32-27(44)17-26(43)18-28(32)51-36(37)22-7-13-25(42)14-8-22/h1-18,29,33,35,38-44,47,49H,19H2/b15-5+,16-6+/t29-,33+,35+,38-,39+/m1/s1
Isomeric Smiles: C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O
Cas Id
Ob Score
Mol Logp: 3.6953
Num H Donors: 7
Num H Acceptors: 15
Num Rotatable Bonds: 10
Drug Likeness: 0.0800
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Kaempferol-3-O-(2'',6''-di-O-(E)-p-coumaroyl--beta-D-glucopyranoside)

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Kaempferol-3-o-(2'',6''-di-o-(e)-p-coumaroyl-beta-d-glucopyranoside)

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Kaempferol-3-o-(2'',6''-di-o-(e)-p-coumaroyl-beta-d-glucopyranoside)

Role

preferred

Source

itcmdb_public

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

Kaempferol-3-O-(2'',6''-di-O-(E)-p-coumaroyl--beta-D-glucopyranoside)

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN031796

Tcmid

12035

Pub Chem

14375765

Etcm Ingredient

Kaempferol-3-O-(2'',6''-di-O-(E)-p-coumaroyl--beta-D-glucopyranoside)

Itcmdb Generated

ITX-INGREDIENT-FD397DC8E2ED

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C39H32O15/c40-23-9-1-20(2-10-23)5-15-30(45)50-19-29-33(47)35(49)38(53-31(46)16-6-21-3-11-24(41)12-4-21)39(52-29)54-37-34(48)32-27(44)17-26(43)18-28(32)51-36(37)22-7-13-25(42)14-8-22/h1-18,29,33,35,38-44,47,49H,19H2/b15-5+,16-6+/t29-,33+,35+,38-,39+/m1/s1

Mol Wt

740.6700000000005

Mol Log P

3.695300000000006

In Ch Ikey

YXXQUJGFZPLXJV-GQDYELJVSA-N

Num Hdonors

Drug Likeness

0.08

Num Hacceptors

Isomeric Smiles

C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O

Canonical Smiles

C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC(=O)C=CC6=CC=C(C=C6)O)O)O)O

Molecular Weight

740.170

Molecular Formula

C39H32O15

Molecular Formula

C39H32O15

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.133

Quantitative Estimate Of Drug Likeness（Qed）

0.080