IngredientID 28936

Paeonolide

C20H28O12

Relationship Network

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Herb: 9Ingredient: 1Target: 1Links: 10

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 28936
Core Entity Id: 35349
Source Entity Count: 1
Preferred Name: Paeonolide
Name En
Pubchem Id: 442923
Smiles Canonical: CC(=O)C1=C(C=C(C=C1)OC)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O
Molecular Formula: C20H28O12
Molecular Weight: 460.4320
Inchikey: IDZZECHGWAZTIB-NYBIBFQCSA-N
Inchi: InChI=1S/C20H28O12/c1-8(21)10-4-3-9(28-2)5-12(10)31-20-18(27)16(25)15(24)13(32-20)7-30-19-17(26)14(23)11(22)6-29-19/h3-5,11,13-20,22-27H,6-7H2,1-2H3/t11-,13+,14-,15+,16-,17+,18+,19-,20+/m0/s1
Isomeric Smiles: CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)O)O)O
Cas Id: 72520-92-4
Ob Score: 6.2988
Mol Logp: -2.4602
Num H Donors: 6
Num H Acceptors: 12
Num Rotatable Bonds: 7
Drug Likeness: 0.2360
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Paeonolide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Paeonolide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Paeonolide

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Paeonolide

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

paeonolide

Role

preferred

Source

TCMBank

Preferred

Yes

Name

1-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone

Role

alias

Source

HERB_v2

Preferred

Name

1-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone

Role

alias

Source

TCMBank

Preferred

Name

1-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone

Role

alias

Source

itcmdb_public

Preferred

Name

1-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-phenyl]ethanone

Role

alias

Source

itcmdb_public

Preferred

Name

1-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-phenyl]ethanone

Role

alias

Source

HERB_v2

Preferred

Name

1-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-phenyl]ethanone

Role

alias

Source

TCMBank

Preferred

Name

1-[4-methoxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxy-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxy]phenyl]ethanone

Role

alias

Source

TCMBank

Preferred

Name

2-Acetyl-5-methoxyphenyl 6-O-(alpha-L-Arabinopyranosyl)-beta-D-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

72520-92-4

Role

alias

Source

HERB_v2

Preferred

Name

72520-92-4

Role

alias

Source

TCMBank

Preferred

Name

72520-92-4

Role

alias

Source

itcmdb_public

Preferred

Name

AC1L9DNN

Role

alias

Source

HERB_v2

Preferred

Name

AC1L9DNN

Role

alias

Source

itcmdb_public

Preferred

Name

C10715

Role

alias

Source

TCMBank

Preferred

Name

C10715

Role

alias

Source

itcmdb_public

Preferred

Name

C10715

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:7891

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:7891

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1080061

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1080061

Role

alias

Source

HERB_v2

Preferred

Name

P1879

Role

alias

Source

TCMBank

Preferred

Name

Paeonolide

Role

alias

Source

TCMBank

Preferred

Name

草芍药;乔木芍药;牡丹皮

Role

TCM_name

Source

TCMBank

Preferred

Name

CAO SHAO YAO;QIAO MU SHAO YAO;MU DAN P

Role

TCM_name2

Source

TCMBank

Preferred

Name

Obovate Peony;Arboreous Peony;Subshrubby Peony Bark

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

1-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone1-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-phenyl]ethanone1-[4-methoxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxy-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxy]phenyl]ethanone2-Acetyl-5-methoxyphenyl 6-O-(alpha-L-Arabinopyranosyl)-beta-D-glucopyranoside72520-92-4AC1L9DNNC10715CHEBI:7891CHEMBL1080061P1879草芍药;乔木芍药;牡丹皮CAO SHAO YAO;QIAO MU SHAO YAO;MU DAN PObovate Peony;Arboreous Peony;Subshrubby Peony Bark

Cross References

Trusted external identifiers retained for this final record.

Cas

72520-92-4

Herb

HBIN038628

Npass

NPC213723

Tcmid

16522

Tcmsp

MOL003867

Sym Map

SMIT01551SMIT05877

Tcm Id

2074

Pub Chem

442923

Tcmbank

TCMBANKIN018058TCMBANKIN050972

Etcm Ingredient

Paeonolide

Itcmdb Generated

ITX-INGREDIENT-5BCBA76635B9ITX-INGREDIENT-E0156FF345F3

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C20H28O12/c1-8(21)10-4-3-9(28-2)5-12(10)31-20-18(27)16(25)15(24)13(32-20)7-30-19-17(26)14(23)11(22)6-29-19/h3-5,11,13-20,22-27H,6-7H2,1-2H3/t11-,13+,14-,15+,16-,17+,18+,19-,20+/m0/s1

Mol Wt

460.4320000000001

Cas Id

72520-92-4

Smiles

CC(=O)C1=C(C=C(C=C1)OC)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O

Mol Log P

-2.460199999999998

Version

v1,v2

In Ch Ikey

IDZZECHGWAZTIB-NYBIBFQCSA-N

Ob Score

6.298773621

Suppress

Tcm Name

草芍药;乔木芍药;牡丹皮

Tcm Name2

CAO SHAO YAO;QIAO MU SHAO YAO;MU DAN P

Mol2 Path

/TCM_database/2003_3d_all/6585.mol2

Reference

2,658, 660

Num Hdonors

Tcm Name En

Obovate Peony;Arboreous Peony;Subshrubby Peony Bark

Drug Likeness

0.236

Num Hacceptors

Isomeric Smiles

CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)O)O)O

Molecule Weight

460.434|460.48

Canonical Smiles

CC(=O)C1=C(C=C(C=C1)OC)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O

Herb Alias Names

72520-92-4C10715CHEMBL10800611-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanoneCHEBI:78911-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-phenyl]ethanoneAC1L9DNN1-(4-methoxy-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxan-2-yl)oxyphenyl)ethanone1-(4-methoxy-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl)oxymethyl)tetrahydropyran-2-yl)oxy-phenyl)ethanone

Molecular Weight

460.160

Molecular Weight

460.43

Molecule Formula

C20H28O12

Molecular Formula

C20H28O12

Molecular Formula

C20H28O12

Molecular Formula

C20H28O12

Num Rotatable Bonds

Link Ingredient Id

1551.0

Fda Maximum Daily Dose (Fdamdd)

0.003

Quantitative Estimate Of Drug Likeness（Qed）

0.236