IngredientID 9412

Acetic acid [(1r,3r,4r,4as,8as)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(2-oxo-5h-furan-3-yl)ethyl]-1-decalinyl] ester

C22H34O5

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Herb: 1Ingredient: 1Target: 9Links: 11

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9412
Core Entity Id: 13628
Source Entity Count: 1
Preferred Name: Acetic acid [(1r,3r,4r,4as,8as)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(2-oxo-5h-furan-3-yl)ethyl]-1-decalinyl] ester
Name En
Pubchem Id: 10022565
Smiles Canonical: CC1CC(C2C(CCCC2(C1(CCC3=CCOC3=O)O)C)(C)C)OC(=O)C
Molecular Formula: C22H34O5
Molecular Weight: 378.5090
Inchikey: FFOPQHZFBMZAKK-UJHQHGQKSA-N
Inchi: InChI=1S/C22H34O5/c1-14-13-17(27-15(2)23)18-20(3,4)9-6-10-21(18,5)22(14,25)11-7-16-8-12-26-19(16)24/h8,14,17-18,25H,6-7,9-13H2,1-5H3/t14-,17-,18+,21+,22-/m1/s1
Isomeric Smiles: C[C@@H]1C[C@H]([C@@H]2[C@@]([C@]1(CCC3=CCOC3=O)O)(CCCC2(C)C)C)OC(=O)C
Cas Id
Ob Score: 59.3800
Mol Logp: 3.7850
Num H Donors: 1
Num H Acceptors: 5
Num Rotatable Bonds: 4
Drug Likeness: 0.7540
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Acetic Acid [(1R,3R,4R,4As,8As)-4-Hydroxy-3,4A,8,8-Tetramethyl-4-[2-(2-Oxo-5H-Furan-3-Yl)Ethyl]-1-Decalinyl] Ester

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Acetic Acid [(1R,3R,4R,4As,8As)-4-Hydroxy-3,4A,8,8-Tetramethyl-4-[2-(2-Oxo-5H-Furan-3-Yl)Ethyl]-1-Decalinyl] Ester

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Acetic acid [(1r,3r,4r,4as,8as)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(2-oxo-5h-furan-3-yl)ethyl]-1-decalinyl] ester

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Acetic acid [(1r,3r,4r,4as,8as)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(2-oxo-5h-furan-3-yl)ethyl]-1-decalinyl] ester

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

acetic acid [(1R,3R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(2-oxo-5H-furan-3-yl)ethyl]-1-decalinyl] ester

Role

preferred

Source

TCMBank

Preferred

Yes

Name

acetic acid [(1R,3R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(2-oxo-5H-furan-3-yl)ethyl]-1-decalinyl] ester

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

CHEMBL2436598

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL2436598

Role

alias

Source

itcmdb_public

Preferred

Name

[(1R,3R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(2-oxo-5H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate

Role

alias

Source

TCMBank

Preferred

Name

[(1R,3R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(2-oxo-5H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] ethanoate

Role

alias

Source

TCMBank

Preferred

Name

[(1R,3R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(2-oxo-5H-furan-3-yl)ethyl]decalin-1-yl] acetate

Role

alias

Source

TCMBank

Preferred

Name

acetic acid [(1R,3R,4R,4aS,8aS)-4-hydroxy-4-[2-(2-keto-5H-furan-3-yl)ethyl]-3,4a,8,8-tetramethyl-decalin-1-yl] ester

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

CHEMBL2436598[(1R,3R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(2-oxo-5H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate[(1R,3R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(2-oxo-5H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] ethanoate[(1R,3R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(2-oxo-5H-furan-3-yl)ethyl]decalin-1-yl] acetateacetic acid [(1R,3R,4R,4aS,8aS)-4-hydroxy-4-[2-(2-keto-5H-furan-3-yl)ethyl]-3,4a,8,8-tetramethyl-decalin-1-yl] ester

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN014401

Npass

NPC162973

Tcmsp

MOL011906

Sym Map

SMIT12747

Pub Chem

10022565

Tcmbank

TCMBANKIN032316

Etcm Ingredient

acetic acid [(1R,3R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(2-oxo-5H-furan-3-yl)ethyl]-1-decalinyl] ester

Itcmdb Generated

ITX-INGREDIENT-0E397EBA72BE

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C22H34O5/c1-14-13-17(27-15(2)23)18-20(3,4)9-6-10-21(18,5)22(14,25)11-7-16-8-12-26-19(16)24/h8,14,17-18,25H,6-7,9-13H2,1-5H3/t14-,17-,18+,21+,22-/m1/s1

Mol Wt

378.5090000000002

Mol Log P

3.785000000000003

Version

v1,v2

In Ch Ikey

FFOPQHZFBMZAKK-UJHQHGQKSA-N

Ob Score

59.3799735859.37997459.38

Suppress

Num Hdonors

Drug Likeness

0.754

Num Hacceptors

Isomeric Smiles

C[C@@H]1C[C@H]([C@@H]2[C@@]([C@]1(CCC3=CCOC3=O)O)(CCCC2(C)C)C)OC(=O)C

Molecule Weight

378.56

Canonical Smiles

CC1CC(C2C(CCCC2(C1(CCC3=CCOC3=O)O)C)(C)C)OC(=O)C

Herb Alias Names

CHEMBL2436598

Molecular Weight

378.240

Molecular Weight

378.56

Molecular Formula

C22H34O5

Molecular Formula

C22H34O5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.101

Quantitative Estimate Of Drug Likeness（Qed）

0.757