IngredientID 39890

[(1r,3r,4r,4as,8as)-3,4a,8,8-tetramethyl-5'-oxo-spiro[decalin-4,2'-tetrahydrofuran]-1-yl] acetate

C19H30O4

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Herb: 2Ingredient: 1Target: 1Links: 4

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 39890
Core Entity Id: 77425
Source Entity Count: 1
Preferred Name: [(1r,3r,4r,4as,8as)-3,4a,8,8-tetramethyl-5'-oxo-spiro[decalin-4,2'-tetrahydrofuran]-1-yl] acetate
Name En
Pubchem Id: 21668661
Smiles Canonical: CC1CC(C2C(CCCC2(C13CCC(=O)O3)C)(C)C)OC(=O)C
Molecular Formula: C19H30O4
Molecular Weight: 322.4450
Inchikey: HXILYTQMWOYCAT-IONYDWJHSA-N
Inchi: InChI=1S/C19H30O4/c1-12-11-14(22-13(2)20)16-17(3,4)8-6-9-18(16,5)19(12)10-7-15(21)23-19/h12,14,16H,6-11H2,1-5H3/t12-,14-,16+,18+,19-/m1/s1
Isomeric Smiles: C[C@@H]1C[C@H]([C@@H]2[C@@]([C@@]13CCC(=O)O3)(CCCC2(C)C)C)OC(=O)C
Cas Id
Ob Score: 18.4048
Mol Logp: 3.8663
Num H Donors: 0
Num H Acceptors: 4
Num Rotatable Bonds: 1
Drug Likeness: 0.6880
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

[(1R,3R,4R,4As,8As)-3,4A,8,8-Tetramethyl-5'-Oxo-Spiro[Decalin-4,2'-Tetrahydrofuran]-1-Yl] Acetate

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

[(1R,3R,4R,4As,8As)-3,4A,8,8-Tetramethyl-5'-Oxo-Spiro[Decalin-4,2'-Tetrahydrofuran]-1-Yl] Acetate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

[(1R,3R,4R,4aS,8aS)-3,4a,8,8-tetramethyl-5'-oxo-spiro[decalin-4,2'-tetrahydrofuran]-1-yl] acetate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

[(1R,3R,4R,4aS,8aS)-3,4a,8,8-tetramethyl-5'-oxo-spiro[decalin-4,2'-tetrahydrofuran]-1-yl] acetate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

[(1r,3r,4r,4as,8as)-3,4a,8,8-tetramethyl-5'-oxo-spiro[decalin-4,2'-tetrahydrofuran]-1-yl] acetate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

[(1r,3r,4r,4as,8as)-3,4a,8,8-tetramethyl-5'-oxo-spiro[decalin-4,2'-tetrahydrofuran]-1-yl] acetate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

CHEMBL464481

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL464481

Role

alias

Source

HERB_v2

Preferred

Name

HXILYTQMWOYCAT-IONYDWJHSA-

Role

alias

Source

itcmdb_public

Preferred

Name

HXILYTQMWOYCAT-IONYDWJHSA-

Role

alias

Source

HERB_v2

Preferred

Name

InChI=1/C19H30O4/c1-12-11-14(22-13(2)20)16-17(3,4)8-6-9-18(16,5)19(12)10-7-15(21)23-19/h12,14,16H,6-11H2,1-5H3/t12-,14-,16+,18+,19-/m1/s1

Role

alias

Source

itcmdb_public

Preferred

Name

InChI=1/C19H30O4/c1-12-11-14(22-13(2)20)16-17(3,4)8-6-9-18(16,5)19(12)10-7-15(21)23-19/h12,14,16H,6-11H2,1-5H3/t12-,14-,16+,18+,19-/m1/s1

Role

alias

Source

HERB_v2

Preferred

Name

[(1R,3R,4R,4aS,8aS)-3,4a,8,8-tetramethyl-5'-oxo-spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxolane]-1-yl] ethanoate

Role

alias

Source

TCMBank

Preferred

Name

[(1R,3R,4R,4aS,8aS)-3,4a,8,8-tetramethyl-5'-oxospiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxolane]-1-yl] acetate

Role

alias

Source

TCMBank

Preferred

Name

acetic acid [(1R,3R,4R,4aS,8aS)-3,4a,8,8-tetramethyl-5'-oxo-1-spiro[decalin-4,2'-tetrahydrofuran]yl] ester

Role

alias

Source

TCMBank

Preferred

Name

acetic acid [(1R,3R,4R,4aS,8aS)-5'-keto-3,4a,8,8-tetramethyl-spiro[decalin-4,2'-tetrahydrofuran]-1-yl] ester

Role

alias

Source

TCMBank

Preferred

Name

trisnor-gamma-lactone

Role

alias

Source

HERB_v2

Preferred

Name

trisnor-gamma-lactone

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

CHEMBL464481HXILYTQMWOYCAT-IONYDWJHSA-InChI=1/C19H30O4/c1-12-11-14(22-13(2)20)16-17(3,4)8-6-9-18(16,5)19(12)10-7-15(21)23-19/h12,14,16H,6-11H2,1-5H3/t12-,14-,16+,18+,19-/m1/s1[(1R,3R,4R,4aS,8aS)-3,4a,8,8-tetramethyl-5'-oxo-spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxolane]-1-yl] ethanoate[(1R,3R,4R,4aS,8aS)-3,4a,8,8-tetramethyl-5'-oxospiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxolane]-1-yl] acetateacetic acid [(1R,3R,4R,4aS,8aS)-3,4a,8,8-tetramethyl-5'-oxo-1-spiro[decalin-4,2'-tetrahydrofuran]yl] esteracetic acid [(1R,3R,4R,4aS,8aS)-5'-keto-3,4a,8,8-tetramethyl-spiro[decalin-4,2'-tetrahydrofuran]-1-yl] estertrisnor-gamma-lactone

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN003097

Npass

NPC109510

Tcmid

35040

Tcmsp

MOL011919

Sym Map

SMIT12759

Pub Chem

21668661

Tcmbank

TCMBANKIN006887

Etcm Ingredient

[(1R,3R,4R,4aS,8aS)-3,4a,8,8-tetramethyl-5'-oxo-spiro[decalin-4,2'-tetrahydrofuran]-1-yl] acetate

Itcmdb Generated

ITX-INGREDIENT-CABB2373E1CC

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C19H30O4/c1-12-11-14(22-13(2)20)16-17(3,4)8-6-9-18(16,5)19(12)10-7-15(21)23-19/h12,14,16H,6-11H2,1-5H3/t12-,14-,16+,18+,19-/m1/s1

Mol Wt

322.4450000000001

Mol Log P

3.866300000000003

Version

v1,v2

In Ch Ikey

HXILYTQMWOYCAT-IONYDWJHSA-N

Ob Score

18.40475318.4047532818.405

Suppress

Num Hdonors

Drug Likeness

0.688

Num Hacceptors

Isomeric Smiles

C[C@@H]1C[C@H]([C@@H]2[C@@]([C@@]13CCC(=O)O3)(CCCC2(C)C)C)OC(=O)C

Molecule Weight

322.49

Canonical Smiles

CC1CC(C2C(CCCC2(C13CCC(=O)O3)C)(C)C)OC(=O)C

Herb Alias Names

trisnor-gamma-lactoneCHEMBL464481HXILYTQMWOYCAT-IONYDWJHSA-InChI=1/C19H30O4/c1-12-11-14(22-13(2)20)16-17(3,4)8-6-9-18(16,5)19(12)10-7-15(21)23-19/h12,14,16H,6-11H2,1-5H3/t12-,14-,16+,18+,19-/m1/s1

Molecular Weight

322.210

Molecular Weight

322.49

Molecular Formula

C19H30O4

Molecular Formula

C19H30O4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.311

Quantitative Estimate Of Drug Likeness（Qed）

0.688