IngredientID 2595

Calceolarioside a

C23H26O11

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Herb: 8Ingredient: 1Target: 6Links: 14

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 2595
Core Entity Id: 6073
Source Entity Count: 1
Preferred Name: Calceolarioside a
Name En
Pubchem Id: 10457774
Smiles Canonical: C1=CC(=C(C=C1CCOC2C(C(C(C(O2)CO)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O)O
Molecular Formula: C23H26O11
Molecular Weight: 478.4500
Inchikey: UHIGZYLCYRQESL-VJWFJHQPSA-N
Inchi: InChI=1S/C23H26O11/c24-11-18-22(34-19(29)6-3-12-1-4-14(25)16(27)9-12)20(30)21(31)23(33-18)32-8-7-13-2-5-15(26)17(28)10-13/h1-6,9-10,18,20-28,30-31H,7-8,11H2/b6-3+/t18-,20+,21-,22-,23-/m1/s1
Isomeric Smiles: C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O
Cas Id: 84744-28-5
Ob Score: 1.5609
Mol Logp: 0.1323
Num H Donors: 7
Num H Acceptors: 11
Num Rotatable Bonds: 8
Drug Likeness: 0.1550
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

[(2R,3S,4S,5R,6R)-6-[2-(3,4-Dihydroxyphenyl)Ethoxy]-4,5-Dihydroxy-2-(Hydroxymethyl)Oxan-3-Yl] (E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoate

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Calceolarioside A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Calceolarioside A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Calceolarioside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Calceolarioside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

[(2R,3S,4S,5R,6R)-6-[2-(3,4-Dihydroxyphenyl)Ethoxy]-4,5-Dihydroxy-2-(Hydroxymethyl)Oxan-3-Yl] (E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

[(2r,3s,4s,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

[(2r,3s,4s,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(E)-3-(3,4-dihydroxyphenyl)acrylic acid [(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-methylol-tetrahydropyran-3-yl] ester

Role

alias

Source

TCMBank

Preferred

Name

(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid [(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)-3-tetrahydropyranyl] ester

Role

alias

Source

TCMBank

Preferred

Name

84744-28-5

Role

alias

Source

HERB_v2

Preferred

Name

84744-28-5

Role

alias

Source

itcmdb_public

Preferred

Name

ACon1_000369

Role

alias

Source

HERB_v2

Preferred

Name

ACon1_000369

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:177500

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:177500

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL481635

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL481635

Role

alias

Source

itcmdb_public

Preferred

Name

Calceolarioside

Role

alias

Source

itcmdb_public

Preferred

Name

Calceolarioside

Role

alias

Source

HERB_v2

Preferred

Name

MEGxp0_000507

Role

alias

Source

itcmdb_public

Preferred

Name

MEGxp0_000507

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

[(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Role

alias

Source

TCMBank

Preferred

Name

beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl, 4-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-

Role

alias

Source

itcmdb_public

Preferred

Name

beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl, 4-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

[(2R,3S,4S,5R,6R)-6-[2-(3,4-Dihydroxyphenyl)Ethoxy]-4,5-Dihydroxy-2-(Hydroxymethyl)Oxan-3-Yl] (E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoate(E)-3-(3,4-dihydroxyphenyl)acrylic acid [(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-methylol-tetrahydropyran-3-yl] ester(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid [(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)-3-tetrahydropyranyl] ester84744-28-5ACon1_000369CHEBI:177500CHEMBL481635CalceolariosideMEGxp0_000507[(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoatebeta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl, 4-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-

Cross References

Trusted external identifiers retained for this final record.

Cas

84744-28-5

Herb

HBIN006487HBIN019342

Npass

NPC886

Tcmid

5276

Tcmsp

MOL000157MOL006682

Sym Map

SMIT02815SMIT08254

Pub Chem

104577745273566

Tcmbank

TCMBANKIN002249

Etcm Ingredient

Calceolarioside A

Itcmdb Generated

ITX-INGREDIENT-F44F18E339E7

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredientsOther ingredients,Metabolic ingredients

In Ch I

InChI=1S/C23H26O11/c24-11-18-22(34-19(29)6-3-12-1-4-14(25)16(27)9-12)20(30)21(31)23(33-18)32-8-7-13-2-5-15(26)17(28)10-13/h1-6,9-10,18,20-28,30-31H,7-8,11H2/b6-3+/t18-,20+,21-,22-,23-/m1/s1InChI=1S/C23H26O11/c24-11-18-22(34-19(29)6-3-12-1-4-14(25)16(27)9-12)20(30)21(31)23(33-18)32-8-7-13-2-5-15(26)17(28)10-13/h1-6,9-10,18,20-28,30-31H,7-8,11H2/b6-3+/t18-,20-,21-,22-,23-/m1/s1

Mol Wt

478.4500000000002

Cas Id

84744-28-5

Mol Log P

0.1322999999999986

Version

v1,v2

In Ch Ikey

UHIGZYLCYRQESL-VJWFJHQPSA-NUHIGZYLCYRQESL-WMKRDXGESA-N

Ob Score

1.5609211.5609212751.561

Suppress

Num Hdonors

Drug Likeness

0.155

Num Hacceptors

Isomeric Smiles

C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)OC1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O

Molecule Weight

478.49

Canonical Smiles

C1=CC(=C(C=C1CCOC2C(C(C(C(O2)CO)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O)O

Molecular Weight

478.150

Molecular Weight

478.45

Molecular Formula

C23H26O11

Molecular Formula

C23H26O11

Molecular Formula

C23H26O11

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.017

Quantitative Estimate Of Drug Likeness（Qed）

0.155