IngredientID 2809

[(2s,4as,5r,6r,8as)-1,1,4a,6-tetramethyl-5'-oxo-spiro[decalin-5,2'-tetrahydrofuran]-2-yl] acetate

C19H30O4

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 2809
Core Entity Id: 6311
Source Entity Count: 1
Preferred Name: [(2s,4as,5r,6r,8as)-1,1,4a,6-tetramethyl-5'-oxo-spiro[decalin-5,2'-tetrahydrofuran]-2-yl] acetate
Name En
Pubchem Id: 11771639
Smiles Canonical: CC1CCC2C(C(CCC2(C13CCC(=O)O3)C)OC(=O)C)(C)C
Molecular Formula: C19H30O4
Molecular Weight: 322.4450
Inchikey: HBMMUGYRQKNIBQ-SZQWKIALSA-N
Inchi: InChI=1S/C19H30O4/c1-12-6-7-14-17(3,4)15(22-13(2)20)8-10-18(14,5)19(12)11-9-16(21)23-19/h12,14-15H,6-11H2,1-5H3/t12-,14+,15+,18+,19-/m1/s1
Isomeric Smiles: C[C@@H]1CC[C@@H]2[C@@]([C@@]13CCC(=O)O3)(CC[C@@H](C2(C)C)OC(=O)C)C
Cas Id
Ob Score: 16.3080
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

[(2S,4As,5R,6R,8As)-1,1,4A,6-Tetramethyl-5'-Oxo-Spiro[Decalin-5,2'-Tetrahydrofuran]-2-Yl] Acetate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

[(2S,4aS,5R,6R,8aS)-1,1,4a,6-tetramethyl-5'-oxo-spiro[decalin-5,2'-tetrahydrofuran]-2-yl] acetate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

[(2S,4aS,5R,6R,8aS)-1,1,4a,6-tetramethyl-5'-oxo-spiro[decalin-5,2'-tetrahydrofuran]-2-yl] acetate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

[(2s,4as,5r,6r,8as)-1,1,4a,6-tetramethyl-5'-oxo-spiro[decalin-5,2'-tetrahydrofuran]-2-yl] acetate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

[(2s,4as,5r,6r,8as)-1,1,4a,6-tetramethyl-5'-oxo-spiro[decalin-5,2'-tetrahydrofuran]-2-yl] acetate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

819861-42-2

Role

alias

Source

itcmdb_public

Preferred

Name

819861-42-2

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL505801

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL505801

Role

alias

Source

HERB_v2

Preferred

Name

VITEDOIN B

Role

alias

Source

itcmdb_public

Preferred

Name

VITEDOIN B

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

acetic acid [(2S,4aS,5R,6R,8aS)-1,1,4a,6-tetramethyl-5'-oxo-2-spiro[decalin-5,2'-tetrahydrofuran]yl] ester

Role

alias

Source

TCMBank

Preferred

Name

acetic acid [(2S,4aS,5R,6R,8aS)-5'-keto-1,1,4a,6-tetramethyl-spiro[decalin-5,2'-tetrahydrofuran]-2-yl] ester

Role

alias

Source

TCMBank

Preferred

Name

vitedoin b

Role

preferred

Source

TCMBank

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

819861-42-2CHEMBL505801VITEDOIN B[(2S,4aS,5R,6R,8aS)-1,1,4a,6-tetramethyl-5'-oxo-spiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-yl] ethanoate[(2S,4aS,5R,6R,8aS)-1,1,4a,6-tetramethyl-5'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-yl] acetateacetic acid [(2S,4aS,5R,6R,8aS)-1,1,4a,6-tetramethyl-5'-oxo-2-spiro[decalin-5,2'-tetrahydrofuran]yl] esteracetic acid [(2S,4aS,5R,6R,8aS)-5'-keto-1,1,4a,6-tetramethyl-spiro[decalin-5,2'-tetrahydrofuran]-2-yl] ester

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN006740HBIN048082

Npass

NPC55508

Tcmid

22551

Tcmsp

MOL011926

Sym Map

SMIT12763

Pub Chem

11771639

Tcmbank

TCMBANKIN031616TCMBANKIN044417

Etcm Ingredient

[(2S,4aS,5R,6R,8aS)-1,1,4a,6-tetramethyl-5'-oxo-spiro[decalin-5,2'-tetrahydrofuran]-2-yl] acetate

Itcmdb Generated

ITX-INGREDIENT-EDD3273E9FF6

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

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

Mol Wt

322.4450000000001

Smiles

CC1CCC2C(C(CCC2(C13CCC(=O)O3)C)OC(=O)C)(C)C

Mol Log P

3.866300000000003

Version

v1,v2

In Ch Ikey

HBMMUGYRQKNIBQ-SZQWKIALSA-N

Ob Score

16.3079736116.30797416.308

Suppress

Mol2 Path

/TCM_database/2007_3d_all/22567.mol2

Reference

4791

Num Hdonors

Drug Likeness

0.688

Num Hacceptors

Isomeric Smiles

C[C@@H]1CC[C@@H]2[C@@]([C@@]13CCC(=O)O3)(CC[C@@H](C2(C)C)OC(=O)C)C

Molecule Weight

322.49

Canonical Smiles

CC1CCC2C(C(CCC2(C13CCC(=O)O3)C)OC(=O)C)(C)C

Herb Alias Names

VITEDOIN B[(2S,4aS,5R,6R,8aS)-1,1,4a,6-tetramethyl-5'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-yl] acetate((2S,4aS,5R,6R,8aS)-1,1,4a,6-tetramethyl-5'-oxospiro(3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane)-2-yl) acetateCHEMBL505801819861-42-2

Molecular Weight

322.210

Molecular Weight

322.49

Molecular Formula

C19H30O4

Molecular Formula

C19H30O4

Molecular Formula

C19H30O4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.833

Quantitative Estimate Of Drug Likeness（Qed）

0.688