IngredientID 16481

Dehydrojuvabione

C16H24O3

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16481
Core Entity Id: 21489
Source Entity Count: 1
Preferred Name: Dehydrojuvabione
Name En
Pubchem Id: 85259
Smiles Canonical: CC(CC(=O)C=C(C)C)C1CCC(=CC1)C(=O)OC
Molecular Formula: C16H24O3
Molecular Weight: 264.3650
Inchikey: DEMNMQDWPCIOLA-OLZOCXBDSA-N
Inchi: InChI=1S/C16H24O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,9,12-13H,5-6,8,10H2,1-4H3/t12-,13+/m1/s1
Isomeric Smiles: C[C@H](CC(=O)C=C(C)C)[C@@H]1CCC(=CC1)C(=O)OC
Cas Id
Ob Score
Mol Logp: 3.4474
Num H Donors: 0
Num H Acceptors: 3
Num Rotatable Bonds: 5
Drug Likeness: 0.5640
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Dehydrojuvabione

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Dehydrojuvabione

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Dehydrojuvabione

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Dehydrojuvabione

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

香脂冷杉

Role

TCM_name

Source

TCMBank

Preferred

Name

XIANG ZHI LENG SHAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Balsam Fir

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-.delta.4'-Dehydrojuvabione

Role

alias

Source

HERB_v2

Preferred

Name

(+)-.delta.4'-Dehydrojuvabione

Role

alias

Source

itcmdb_public

Preferred

Name

(4R)-4-[(1R)-1,5-Dimethyl-3-oxo-4-hexenyl]-1-cyclohexene-1-carboxylic acid methyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

(4R)-4-[(1R)-1,5-Dimethyl-3-oxo-4-hexenyl]-1-cyclohexene-1-carboxylic acid methyl ester

Role

alias

Source

HERB_v2

Preferred

Name

1-Cyclohexene-1-carboxylic acid, 4-((1R)-1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester, (4R)-

Role

alias

Source

HERB_v2

Preferred

Name

1-Cyclohexene-1-carboxylic acid, 4-((1R)-1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester, (4R)-

Role

alias

Source

itcmdb_public

Preferred

Name

16060-78-9

Role

alias

Source

itcmdb_public

Preferred

Name

16060-78-9

Role

alias

Source

HERB_v2

Preferred

Name

C09657

Role

alias

Source

HERB_v2

Preferred

Name

C09657

Role

alias

Source

itcmdb_public

Preferred

Name

Juvabione, dehydro-

Role

alias

Source

itcmdb_public

Preferred

Name

Juvabione, dehydro-

Role

alias

Source

HERB_v2

Preferred

Name

methyl (4R)-4-[(1R)-1,5-dimethyl-3-oxo-hex-4-enyl]cyclohexene-1-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

methyl (4R)-4-[(1R)-1,5-dimethyl-3-oxo-hex-4-enyl]cyclohexene-1-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

methyl (4R)-4-[(2R)-6-methyl-4-oxohept-5-en-2-yl]cyclohexene-1-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

methyl (4R)-4-[(2R)-6-methyl-4-oxohept-5-en-2-yl]cyclohexene-1-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

香脂冷杉XIANG ZHI LENG SHANBalsam Fir(+)-.delta.4'-Dehydrojuvabione(4R)-4-[(1R)-1,5-Dimethyl-3-oxo-4-hexenyl]-1-cyclohexene-1-carboxylic acid methyl ester1-Cyclohexene-1-carboxylic acid, 4-((1R)-1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester, (4R)-16060-78-9C09657Juvabione, dehydro-methyl (4R)-4-[(1R)-1,5-dimethyl-3-oxo-hex-4-enyl]cyclohexene-1-carboxylatemethyl (4R)-4-[(2R)-6-methyl-4-oxohept-5-en-2-yl]cyclohexene-1-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN023050

Npass

NPC9359

Tcmid

4934

Pub Chem

85259

Tcmbank

TCMBANKIN047499

Etcm Ingredient

Dehydrojuvabione

Itcmdb Generated

ITX-INGREDIENT-763F1DA996F8

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C16H24O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,9,12-13H,5-6,8,10H2,1-4H3/t12-,13+/m1/s1

Mol Wt

264.365

Mol Log P

3.447400000000002

In Ch Ikey

DEMNMQDWPCIOLA-OLZOCXBDSA-N

Tcm Name

香脂冷杉

Tcm Name2

XIANG ZHI LENG SHAN

Mol2 Path

/TCM_database/2007_3d_all/04935.mol2

Reference

658

Num Hdonors

Tcm Name En

Balsam Fir

Drug Likeness

0.564

Num Hacceptors

Isomeric Smiles

C[C@H](CC(=O)C=C(C)C)[C@@H]1CCC(=CC1)C(=O)OC

Canonical Smiles

CC(CC(=O)C=C(C)C)C1CCC(=CC1)C(=O)OC

Herb Alias Names

16060-78-9C09657methyl (4R)-4-[(2R)-6-methyl-4-oxohept-5-en-2-yl]cyclohexene-1-carboxylateJuvabione, dehydro-(4R)-4-[(1R)-1,5-Dimethyl-3-oxo-4-hexenyl]-1-cyclohexene-1-carboxylic acid methyl estermethyl (4R)-4-[(1R)-1,5-dimethyl-3-oxo-hex-4-enyl]cyclohexene-1-carboxylate1-Cyclohexene-1-carboxylic acid, 4-((1R)-1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester, (4R)-1-Cyclohexene-1-carboxylic acid, 4-[(1R)-1,5-dimethyl-3-oxo-4-hexenyl]-, methyl ester, (4R)-(+)-.delta.4'-Dehydrojuvabione

Molecular Weight

264.170

Molecular Weight

264.36 g/mol

Molecular Formula

C16H24O3

Molecular Formula

C16H24O3

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.487

Quantitative Estimate Of Drug Likeness（Qed）

0.564