IngredientID 10566

Amaroswerin

C29H30O14

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Herb: 6Ingredient: 1Links: 6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 10566
Core Entity Id: 14906
Source Entity Count: 1
Preferred Name: Amaroswerin
Name En
Pubchem Id: 45359883
Smiles Canonical: C=CC1C(OC=C2C1(CCOC2=O)O)OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O)C5=CC(=CC=C5)O
Molecular Formula: C29H30O14
Molecular Weight: 602.5450
Inchikey: UZYZCCWBBBCDAD-WCYQFIIKSA-N
Inchi: InChI=1S/C29H30O14/c1-2-17-27(40-12-18-25(36)39-7-6-29(17,18)38)43-28-24(23(35)22(34)20(11-30)41-28)42-26(37)21-16(9-15(32)10-19(21)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,17,20,22-24,27-28,30-35,38H,1,6-7,11H2/t17-,20+,22+,23-,24+,27-,28-,29+/m0/s1
Isomeric Smiles: C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O)C5=CC(=CC=C5)O
Cas Id
Ob Score: 1.8579
Mol Logp: 0.1718
Num H Donors: 7
Num H Acceptors: 14
Num Rotatable Bonds: 7
Drug Likeness: 0.1660
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Amaroswerin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Amaroswerin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Amaroswerin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Amaroswerin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Amaroswerin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

((2S,3R,4S,5S,6R)-2-(((3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano(3,4-c)pyran-3-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl) 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate

Role

alias

Source

itcmdb_public

Preferred

Name

1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-4,4a,5,6-tetrahydro-4a-hydroxy-6-[[2-O-[(3,3',5-trihydroxy[1,1'-biphenyl]-2-yl)carbonyl]-beta-D-glucopyranosyl]oxy]-, (4aR,5R,6S)-

Role

alias

Source

itcmdb_public

Preferred

Name

1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-4,4a,5,6-tetrahydro-4a-hydroxy-6-[[2-O-[(3,3',5-trihydroxy[1,1'-biphenyl]-2-yl)carbonyl]-beta-D-glucopyranosyl]oxy]-, (4aR,5R,6S)-

Role

alias

Source

HERB_v2

Preferred

Name

21233-18-1

Role

alias

Source

itcmdb_public

Preferred

Name

21233-18-1

Role

alias

Source

HERB_v2

Preferred

Name

21233-18-1

Role

alias

Source

TCMBank

Preferred

Name

C17519

Role

alias

Source

HERB_v2

Preferred

Name

C17519

Role

alias

Source

TCMBank

Preferred

Name

C17519

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:81152

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:81152

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:81152

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0159478

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0159478

Role

alias

Source

HERB_v2

Preferred

Name

DA-50381

Role

alias

Source

HERB_v2

Preferred

Name

DA-50381

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N9337

Role

alias

Source

HERB_v2

Preferred

Name

HY-N9337

Role

alias

Source

itcmdb_public

Preferred

Name

MCULE-5664432309

Role

alias

Source

TCMBank

Preferred

Name

NCGC00385446-01![(2S,3R,4S,5S,6R)-2-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate

Role

alias

Source

TCMBank

Preferred

Name

[(2S,3R,4S,5S,6R)-2-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate

Role

alias

Source

HERB_v2

Preferred

Name

amaroswerin

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

((2S,3R,4S,5S,6R)-2-(((3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano(3,4-c)pyran-3-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl) 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-4,4a,5,6-tetrahydro-4a-hydroxy-6-[[2-O-[(3,3',5-trihydroxy[1,1'-biphenyl]-2-yl)carbonyl]-beta-D-glucopyranosyl]oxy]-, (4aR,5R,6S)-21233-18-1C17519CHEBI:81152CS-0159478DA-50381HY-N9337MCULE-5664432309NCGC00385446-01![(2S,3R,4S,5S,6R)-2-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate[(2S,3R,4S,5S,6R)-2-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN015820

Npass

NPC8214

Tcmid

1020

Tcmsp

MOL003144

Sym Map

SMIT05273SMIT14259

Pub Chem

45359883

Tcmbank

TCMBANKIN025315

Etcm Ingredient

Amaroswerin

Itcmdb Generated

ITX-INGREDIENT-66E9911F154E

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C29H30O14/c1-2-17-27(40-12-18-25(36)39-7-6-29(17,18)38)43-28-24(23(35)22(34)20(11-30)41-28)42-26(37)21-16(9-15(32)10-19(21)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,17,20,22-24,27-28,30-35,38H,1,6-7,11H2/t17-,20+,22+,23-,24+,27-,28-,29+/m0/s1

Mol Wt

602.5450000000003

Smiles

C=CC1C(OC=C2C1(CCOC2=O)O)OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O)C5=CC(=CC=C5)O

Mol Log P

0.1718000000000002

Version

v1,v2

In Ch Ikey

UZYZCCWBBBCDAD-WCYQFIIKSA-N

Ob Score

1.8579111.8579114021.858

Suppress

Num Hdonors

Drug Likeness

0.166

Num Hacceptors

Isomeric Smiles

C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O)C5=CC(=CC=C5)O

Molecule Weight

602.59

Canonical Smiles

C=CC1C(OC=C2C1(CCOC2=O)O)OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O)C5=CC(=CC=C5)O

Herb Alias Names

21233-18-1[(2S,3R,4S,5S,6R)-2-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-4,4a,5,6-tetrahydro-4a-hydroxy-6-[[2-O-[(3,3',5-trihydroxy[1,1'-biphenyl]-2-yl)carbonyl]-beta-D-glucopyranosyl]oxy]-, (4aR,5R,6S)-((2S,3R,4S,5S,6R)-2-(((3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano(3,4-c)pyran-3-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl) 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoateCHEBI:81152HY-N9337DA-50381CS-0159478C17519

Molecular Weight

602.160

Molecular Weight

602.5 g/mol

Molecule Formula

C29H30O14

Molecular Formula

C29H30O14

Molecular Formula

C29H30O14

Molecular Formula

C29H30O14

Num Rotatable Bonds

Link Ingredient Id

5273.0

Fda Maximum Daily Dose (Fdamdd)

0.134

Quantitative Estimate Of Drug Likeness（Qed）

0.166