IngredientID 36204

Ursiniolide a

C22H28O7

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 36204
Core Entity Id: 43433
Source Entity Count: 1
Preferred Name: Ursiniolide a
Name En
Pubchem Id: 5281507
Smiles Canonical: CC1C(O1)(C)C(=O)OC2CC(=CCC(C(=CC3C2C(=C)C(=O)O3)C)OC(=O)C)C
Molecular Formula: C22H28O7
Molecular Weight: 404.4590
Inchikey: XBYFQUZGOAYUQG-RNDOSCADSA-N
Inchi: InChI=1S/C22H28O7/c1-11-7-8-16(26-15(5)23)12(2)10-18-19(13(3)20(24)27-18)17(9-11)28-21(25)22(6)14(4)29-22/h7,10,14,16-19H,3,8-9H2,1-2,4-6H3/b11-7+,12-10+/t14-,16+,17-,18+,19-,22-/m1/s1
Isomeric Smiles: C[C@@H]1[C@](O1)(C)C(=O)O[C@@H]2C/C(=C/C[C@@H](/C(=C/[C@H]3[C@@H]2C(=C)C(=O)O3)/C)OC(=O)C)/C
Cas Id
Ob Score
Mol Logp: 2.7915
Num H Donors: 0
Num H Acceptors: 7
Num Rotatable Bonds: 3
Drug Likeness: 0.2350
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Ursiniolide A

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ursiniolide A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ursiniolide A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Ursiniolide A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Ursiniolide a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ursiniolide a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ursinia anthemoides (Asteraceae)

Role

TCM_name2

Source

TCMBank

Preferred

Name

((3aR,4R,6E,9S,10E,11aS)-9-acetoxy-6,10-dimethyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-4-yl) (2R,3R)-2,3-dimethyloxirane-2-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

((3aR,4R,6E,9S,10E,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-4-yl) (2R,3R)-2,3-dimethyloxirane-2-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

((3aR,4R,6E,9S,10E,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-4-yl) 2,3-dimethyloxirane-2-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

((3aR,4R,6E,9S,10E,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-4-yl) 2,3-dimethyloxirane-2-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

52677-96-0

Role

alias

Source

itcmdb_public

Preferred

Name

52677-96-0

Role

alias

Source

HERB_v2

Preferred

Name

AC1NQYJU

Role

alias

Source

itcmdb_public

Preferred

Name

AC1NQYJU

Role

alias

Source

HERB_v2

Preferred

Name

C09572

Role

alias

Source

itcmdb_public

Preferred

Name

C09572

Role

alias

Source

HERB_v2

Preferred

Name

[(3aR,4R,6E,9S,10E,11aS)-9-acetoxy-6,10-dimethyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

[(3aR,4R,6E,9S,10E,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Ursinia anthemoides (Asteraceae)((3aR,4R,6E,9S,10E,11aS)-9-acetoxy-6,10-dimethyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-4-yl) (2R,3R)-2,3-dimethyloxirane-2-carboxylate((3aR,4R,6E,9S,10E,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-4-yl) (2R,3R)-2,3-dimethyloxirane-2-carboxylate((3aR,4R,6E,9S,10E,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-4-yl) 2,3-dimethyloxirane-2-carboxylate52677-96-0AC1NQYJUC09572[(3aR,4R,6E,9S,10E,11aS)-9-acetoxy-6,10-dimethyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate[(3aR,4R,6E,9S,10E,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN047609

Tcmid

22252

Sym Map

SMIT27370

Pub Chem

5281507

Tcmbank

TCMBANKIN045234

Etcm Ingredient

Ursiniolide A

Itcmdb Generated

ITX-INGREDIENT-3C2F00C28D71ITX-INGREDIENT-6644F035F66A

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C22H28O7/c1-11-7-8-16(26-15(5)23)12(2)10-18-19(13(3)20(24)27-18)17(9-11)28-21(25)22(6)14(4)29-22/h7,10,14,16-19H,3,8-9H2,1-2,4-6H3/b11-7+,12-10+/t14-,16+,17-,18+,19-,22-/m1/s1

Mol Wt

404.4590000000002

Mol Log P

2.791500000000001

Version

In Ch Ikey

XBYFQUZGOAYUQG-RNDOSCADSA-N

Suppress

Tcm Name2

Ursinia anthemoides (Asteraceae)

Mol2 Path

/TCM_database/2007_3d_all/22268.mol2

Reference

658

Num Hdonors

Drug Likeness

0.235

Num Hacceptors

Isomeric Smiles

C[C@@H]1[C@](O1)(C)C(=O)O[C@@H]2C/C(=C/C[C@@H](/C(=C/[C@H]3[C@@H]2C(=C)C(=O)O3)/C)OC(=O)C)/C

Canonical Smiles

CC1C(O1)(C)C(=O)OC2CC(=CCC(C(=CC3C2C(=C)C(=O)O3)C)OC(=O)C)C

Herb Alias Names

[(3aR,4R,6E,9S,10E,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylateC0957252677-96-0[(3aR,4R,6E,9S,10E,11aS)-9-acetoxy-6,10-dimethyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylateAC1NQYJU((3aR,4R,6E,9S,10E,11aS)-9-acetoxy-6,10-dimethyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-4-yl) (2R,3R)-2,3-dimethyloxirane-2-carboxylate((3aR,4R,6E,9S,10E,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-4-yl) (2R,3R)-2,3-dimethyloxirane-2-carboxylate((3aR,4R,6E,9S,10E,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-4-yl) 2,3-dimethyloxirane-2-carboxylate[(3aR,4R,6E,9S,10E,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2,3-dimethyloxirane-2-carboxylate

Molecular Weight

404.180

Molecular Weight

404.5 g/mol

Molecular Formula

C22H28O7

Molecular Formula

C22H28O7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.942

Quantitative Estimate Of Drug Likeness（Qed）

0.235