IngredientID 11661

Asperilin

C15H20O3

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11661
Core Entity Id: 16131
Source Entity Count: 1
Preferred Name: Asperilin
Name En
Pubchem Id: 257274
Smiles Canonical: CC12CC3C(CC1C(=C)CCC2O)C(=C)C(=O)O3
Molecular Formula: C15H20O3
Molecular Weight: 248.3220
Inchikey: GAUPAOVCTWBVKC-WPLOAARJSA-N
Inchi: InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12-,13-,15-/m1/s1
Isomeric Smiles: C[C@@]12C[C@@H]3[C@H](C[C@H]1C(=C)CC[C@H]2O)C(=C)C(=O)O3
Cas Id
Ob Score
Mol Logp: 2.2114
Num H Donors: 1
Num H Acceptors: 3
Num Rotatable Bonds: 0
Drug Likeness: 0.4060
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Asperilin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Asperilin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Asperilin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Asperilin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Asperilin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

美丽特勒菊

Role

TCM_name

Source

TCMBank

Preferred

Name

MEI LI TE LE JU

Role

TCM_name2

Source

TCMBank

Preferred

Name

(3AR,4AS,8R,8AR,9AR)-8-HYDROXY-8A-METHYL-3,5-DIMETHYLIDENE-OCTAHYDRONAPHTHO[2,3-B]FURAN-2-ONE

Role

alias

Source

SymMap_v2

Preferred

Name

(3AR,4AS,8R,8AR,9AR)-8-HYDROXY-8A-METHYL-3,5-DIMETHYLIDENE-OCTAHYDRONAPHTHO[2,3-B]FURAN-2-ONE

Role

alias

Source

TCMBank

Preferred

Name

(3aR,4aS,8R,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-3

Role

alias

Source

SymMap_v2

Preferred

Name

(3aR,4aS,8R,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-3

Role

alias

Source

TCMBank

Preferred

Name

(3aR,4aS,8R,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo(f)(1)benzofuran-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

(3aR,4aS,8R,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

Role

alias

Source

TCMBank

Preferred

Name

(3aR,4aS,8R,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

Role

alias

Source

SymMap_v2

Preferred

Name

(3aR,4aS,8R,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

Role

alias

Source

HERB_v2

Preferred

Name

(3ar,4as,8r,8ar,9ar)-8-hydroxy-8a-methyl-3,5-dimethylidenedecahydronaphtho[2,3-b]furan-2(3h)-one

Role

alias

Source

TCMBank

Preferred

Name

(3ar,4as,8r,8ar,9ar)-8-hydroxy-8a-methyl-3,5-dimethylidenedecahydronaphtho[2,3-b]furan-2(3h)-one

Role

alias

Source

SymMap_v2

Preferred

Name

7044-35-1

Role

alias

Source

HERB_v2

Preferred

Name

7044-35-1

Role

alias

Source

SymMap_v2

Preferred

Name

7044-35-1

Role

alias

Source

TCMBank

Preferred

Name

7044-35-1

Role

alias

Source

itcmdb_public

Preferred

Name

AC1L5WEW

Role

alias

Source

SymMap_v2

Preferred

Name

AC1L5WEW

Role

alias

Source

TCMBank

Preferred

Name

AC1Q69TQ

Role

alias

Source

TCMBank

Preferred

Name

AC1Q69TQ

Role

alias

Source

SymMap_v2

Preferred

Name

Asperilin

Role

alias

Source

TCMBank

Preferred

Name

Asperilin

Role

alias

Source

SymMap_v2

Preferred

Name

CHEMBL272445

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL272445

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL272445

Role

alias

Source

SymMap_v2

Preferred

Name

CHEMBL272445

Role

alias

Source

HERB_v2

Preferred

Name

CTK5D2394

Role

alias

Source

TCMBank

Preferred

Name

CTK5D2394

Role

alias

Source

SymMap_v2

Preferred

Name

DTXCID10243885

Role

alias

Source

HERB_v2

Preferred

Name

DTXCID10243885

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID80292744

Role

alias

Source

TCMBank

Preferred

Name

DTXSID80292744

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID80292744

Role

alias

Source

SymMap_v2

Preferred

Name

DTXSID80292744

Role

alias

Source

HERB_v2

Preferred

Name

NCI60_041872

Role

alias

Source

SymMap_v2

Preferred

Name

NCI60_041872

Role

alias

Source

TCMBank

Preferred

Name

NCI60_041872

Role

alias

Source

itcmdb_public

Preferred

Name

NCI60_041872

Role

alias

Source

HERB_v2

Preferred

Name

NSC85238

Role

alias

Source

SymMap_v2

Preferred

Name

NSC85238

Role

alias

Source

TCMBank

Preferred

Name

NSC85238

Role

alias

Source

itcmdb_public

Preferred

Name

NSC85238

Role

alias

Source

HERB_v2

Preferred

Name

ZINC4900009

Role

alias

Source

SymMap_v2

Preferred

Name

ZINC4900009

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

美丽特勒菊MEI LI TE LE JU(3AR,4AS,8R,8AR,9AR)-8-HYDROXY-8A-METHYL-3,5-DIMETHYLIDENE-OCTAHYDRONAPHTHO[2,3-B]FURAN-2-ONE(3aR,4aS,8R,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-3(3aR,4aS,8R,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo(f)(1)benzofuran-2-one(3aR,4aS,8R,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one(3ar,4as,8r,8ar,9ar)-8-hydroxy-8a-methyl-3,5-dimethylidenedecahydronaphtho[2,3-b]furan-2(3h)-one7044-35-1AC1L5WEWAC1Q69TQCHEMBL272445CTK5D2394DTXCID10243885DTXSID80292744NCI60_041872NSC85238ZINC4900009

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN017129

Npass

NPC305029

Tcmid

1888

Sym Map

SMIT14395

Pub Chem

257274

Tcmbank

TCMBANKIN046544

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12-,13-,15-/m1/s1

Mol Wt

248.3219999999999

Mol Log P

2.2114

Version

v1,v2

In Ch Ikey

GAUPAOVCTWBVKC-WPLOAARJSA-N

Suppress

Tcm Name

美丽特勒菊

Tcm Name2

MEI LI TE LE JU

Mol2 Path

/TCM_database/2007_3d_all/01888.mol2

Reference

1521, 5422

Num Hdonors

Drug Likeness

0.406

Num Hacceptors

Isomeric Smiles

C[C@@]12C[C@@H]3[C@H](C[C@H]1C(=C)CC[C@H]2O)C(=C)C(=O)O3

Canonical Smiles

CC12CC3C(CC1C(=C)CCC2O)C(=C)C(=O)O3

Herb Alias Names

7044-35-1DTXSID80292744(3aR,4aS,8R,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one(3aR,4aS,8R,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo(f)(1)benzofuran-2-oneNSC85238CHEMBL272445DTXCID10243885NSC-85238NCI60_041872

Molecular Weight

248.32 g/mol

Molecule Formula

C15H20O3

Molecular Formula

C15H20O3

Num Rotatable Bonds