IngredientID 7262

Farnesylacetone

C18H28O

Relationship Network

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Herb: 12Ingredient: 1Target: 11Links: 23

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 7262
Core Entity Id: 11254
Source Entity Count: 1
Preferred Name: Farnesylacetone
Name En
Pubchem Id: 1711942
Smiles Canonical: CC(=CC(=O)CC(=CCCC(=CCCC(=O)C)C)C)C
Molecular Formula: C18H28O
Molecular Weight: 260.4210
Inchikey: HGFAGNRYCRACAH-WWESEOGYSA-N
Inchi: InChI=1S/C18H28O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h8-9,11,13-14H,6-7,10,12H2,1-5H3/b14-8+,16-11+,17-13+
Isomeric Smiles: CC(=CCC/C(=C/CC/C(=C/C=C/C(=O)C)/C)/C)C
Cas Id
Ob Score: 37.8416
Mol Logp: 5.5508
Num H Donors: 0
Num H Acceptors: 1
Num Rotatable Bonds: 8
Drug Likeness: 0.3170
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(5E,9E)-Farnesyl Acetone

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(E, E)- Farnesyl Acetone

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(5E,9E)-Farnesyl Acetone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(5Z,9Z)-6,10,14-Trimethylpentadeca-5,9,13-Trien-2-One

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(5Z,9Z)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(5Z,9Z)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(5e,9e)-farnesyl acetone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(5e,9e)-farnesyl acetone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(5z,9z)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(5z,9z)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(E, E)- Farnesyl Acetone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(E,E)- 6, 10, 14- trimethyl- 5,9, 13-Pentadecatrien-2- one

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(e,e)-6,10,14-trimethyl-5,9,13-pentadecatrien-2-one

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(e,e)-6,10,14-trimethyl-5,9,13-pentadecatrien-2-one

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(e,e)-farnesyl acetone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(e,e)-farnesyl acetone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Farnesylacetone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Farnesylacetone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Farnesylacetone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Farnesylacetone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(5E,9E)-6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one

Role

alias

Source

TCMBank

Preferred

Name

(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one

Role

alias

Source

HERB_v2

Preferred

Name

(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one

Role

alias

Source

TCMBank

Preferred

Name

(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

(5E,9E)-farnesyl acetone

Role

alias

Source

TCMBank

Preferred

Name

(E,E)-6,10,14-Trimethylpentadeca-5,9,13-trien-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

(E,E)-6,10,14-Trimethylpentadeca-5,9,13-trien-2-one

Role

alias

Source

HERB_v2

Preferred

Name

(E,E)-6,10,14-Trimethylpentadeca-5,9,13-trien-2-one

Role

alias

Source

TCMBank

Preferred

Name

(E,E)-farnesylacetone

Role

alias

Source

itcmdb_public

Preferred

Name

1117-52-8

Role

alias

Source

HERB_v2

Preferred

Name

1117-52-8

Role

alias

Source

itcmdb_public

Preferred

Name

1117-52-8

Role

alias

Source

TCMBank

Preferred

Name

117F528

Role

alias

Source

TCMBank

Preferred

Name

14671Z3OX6

Role

alias

Source

itcmdb_public

Preferred

Name

14671Z3OX6

Role

alias

Source

HERB_v2

Preferred

Name

2,6,10-Trimethyl-2,6,10-pentadecatrien-14-one

Role

alias

Source

TCMBank

Preferred

Name

36115P

Role

alias

Source

TCMBank

Preferred

Name

3796-69-8

Role

alias

Source

itcmdb_public

Preferred

Name

3796-69-8

Role

alias

Source

HERB_v2

Preferred

Name

3S0G4N267H

Role

alias

Source

TCMBank

Preferred

Name

46195_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

5,9,13-PENTADECATRIEN-2-ONE, 6,10,14-TRIMETHYL-

Role

alias

Source

TCMBank

Preferred

Name

5,9,13-Pentadecatrien-2-one, 6,10,14-trimethhyl-, [E,E]

Role

alias

Source

TCMBank

Preferred

Name

5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-, (5E,9E)-

Role

alias

Source

TCMBank

Preferred

Name

5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-, (5E,9E)-

Role

alias

Source

itcmdb_public

Preferred

Name

5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-, (5E,9E)-

Role

alias

Source

HERB_v2

Preferred

Name

5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-, (5Z,9Z)-

Role

alias

Source

HERB_v2

Preferred

Name

5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-, (5Z,9Z)-

Role

alias

Source

itcmdb_public

Preferred

Name

5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-, (E,E)-

Role

alias

Source

TCMBank

Preferred

Name

5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-, (Z,Z)-

Role

alias

Source

itcmdb_public

Preferred

Name

5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-, (Z,Z)-

Role

alias

Source

HERB_v2

Preferred

Name

5,9,13-Pentadecatriene-2-one, 6,10,14-trimethyl-

Role

alias

Source

TCMBank

Preferred

Name

6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one

Role

alias

Source

TCMBank

Preferred

Name

6,10,14-Trimethylpentadeca-5,9,13-trien-2-one

Role

alias

Source

TCMBank

Preferred

Name

762-29-8

Role

alias

Source

TCMBank

Preferred

Name

AC1LVUAM

Role

alias

Source

TCMBank

Preferred

Name

AC1Q1K55

Role

alias

Source

TCMBank

Preferred

Name

AJ-61341

Role

alias

Source

TCMBank

Preferred

Name

AK112408

Role

alias

Source

TCMBank

Preferred

Name

AKOS015963256

Role

alias

Source

TCMBank

Preferred

Name

AN-20576

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:67252

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL486207

Role

alias

Source

TCMBank

Preferred

Name

DTXSID5061087

Role

alias

Source

TCMBank

Preferred

Name

E,E-farnesylacetone

Role

alias

Source

TCMBank

Preferred

Name

E,E-farnesylacetone

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 212-097-9

Role

alias

Source

TCMBank

Preferred

Name

EINECS 214-246-3

Role

alias

Source

TCMBank

Preferred

Name

FEMA No. 3442

Role

alias

Source

TCMBank

Preferred

Name

FEMA No. 3442, (5Z,9Z)-

Role

alias

Source

itcmdb_public

Preferred

Name

FEMA No. 3442, (5Z,9Z)-

Role

alias

Source

HERB_v2

Preferred

Name

Famesyl acetone

Role

alias

Source

TCMBank

Preferred

Name

Farnesyl acetone

Role

alias

Source

HERB_v2

Preferred

Name

Farnesyl acetone

Role

alias

Source

itcmdb_public

Preferred

Name

Farnesyl acetone, (5E,9E)-

Role

alias

Source

HERB_v2

Preferred

Name

Farnesyl acetone, (5E,9E)-

Role

alias

Source

itcmdb_public

Preferred

Name

Farnesyl acetone, (5E,9E)-

Role

alias

Source

TCMBank

Preferred

Name

Farnesyl acetone, (5Z,9Z)-

Role

alias

Source

itcmdb_public

Preferred

Name

Farnesyl acetone, (5Z,9Z)-

Role

alias

Source

HERB_v2

Preferred

Name

Farnesylacetone, mixture of isomers

Role

alias

Source

TCMBank

Preferred

Name

Farnesylacetone, technical, mixture of stereo isomers, >=90% (GC)

Role

alias

Source

TCMBank

Preferred

Name

HGFAGNRYCRACAH-WWESEOGYSA-N

Role

alias

Source

HERB_v2

Preferred

Name

HGFAGNRYCRACAH-WWESEOGYSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

I14-113745

Role

alias

Source

TCMBank

Preferred

Name

KB-208683

Role

alias

Source

TCMBank

Preferred

Name

LTUMRKDLVGQMJU-IUBLYSDUSA-N

Role

alias

Source

TCMBank

Preferred

Name

LTUMRKDLVGQMJU-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

MCULE-4966055907

Role

alias

Source

TCMBank

Preferred

Name

MFCD00036517

Role

alias

Source

TCMBank

Preferred

Name

MolPort-005-306-293

Role

alias

Source

TCMBank

Preferred

Name

Pentadeca-5,9,13-triene-2-one, 6,10,14-trimethyl-

Role

alias

Source

TCMBank

Preferred

Name

S408

Role

alias

Source

TCMBank

Preferred

Name

SBB012619

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL17273769

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL9770441

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL9770441

Role

alias

Source

itcmdb_public

Preferred

Name

ST24026309

Role

alias

Source

TCMBank

Preferred

Name

TRIMETHYLPENTADECATRIEN-2-ONE

Role

alias

Source

TCMBank

Preferred

Name

UNII-14671Z3OX6

Role

alias

Source

HERB_v2

Preferred

Name

UNII-14671Z3OX6

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-26A08O86E6 component LTUMRKDLVGQMJU-IUBLYSDUSA-N

Role

alias

Source

TCMBank

Preferred

Name

UNII-3S0G4N267H

Role

alias

Source

TCMBank

Preferred

Name

ZERO/001267

Role

alias

Source

TCMBank

Preferred

Name

ZINC12358879

Role

alias

Source

TCMBank

Preferred

Name

apo-13-zeta-carotenone

Role

alias

Source

HERB_v2

Preferred

Name

apo-13-zeta-carotenone

Role

alias

Source

itcmdb_public

Preferred

Name

cis,cis-Farnesylacetone

Role

alias

Source

HERB_v2

Preferred

Name

cis,cis-Farnesylacetone

Role

alias

Source

itcmdb_public

Preferred

Name

farnesylacetol

Role

alias

Source

TCMBank

Preferred

Name

farnesylacetone

Role

alias

Source

TCMBank

Preferred

Name

hydrofarnesylacetone

Role

alias

Source

TCMBank

Preferred

Name

trans, trans-farnesylacetone

Role

alias

Source

TCMBank

Preferred

Name

trans,trans-farnesylacetone

Role

alias

Source

HERB_v2

Preferred

Name

trans,trans-farnesylacetone

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(5E,9E)-Farnesyl Acetone(E, E)- Farnesyl Acetone(5Z,9Z)-6,10,14-Trimethylpentadeca-5,9,13-Trien-2-One(E,E)- 6, 10, 14- trimethyl- 5,9, 13-Pentadecatrien-2- one(e,e)-6,10,14-trimethyl-5,9,13-pentadecatrien-2-one(e,e)-farnesyl acetone(5E,9E)-6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one(E,E)-6,10,14-Trimethylpentadeca-5,9,13-trien-2-one(E,E)-farnesylacetone1117-52-8117F52814671Z3OX62,6,10-Trimethyl-2,6,10-pentadecatrien-14-one36115P3796-69-83S0G4N267H46195_FLUKA5,9,13-PENTADECATRIEN-2-ONE, 6,10,14-TRIMETHYL-5,9,13-Pentadecatrien-2-one, 6,10,14-trimethhyl-, [E,E]5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-, (5E,9E)-5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-, (5Z,9Z)-5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-, (E,E)-5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-, (Z,Z)-5,9,13-Pentadecatriene-2-one, 6,10,14-trimethyl-6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one6,10,14-Trimethylpentadeca-5,9,13-trien-2-one762-29-8AC1LVUAMAC1Q1K55AJ-61341AK112408AKOS015963256AN-20576CHEBI:67252CHEMBL486207DTXSID5061087E,E-farnesylacetoneEINECS 212-097-9EINECS 214-246-3FEMA No. 3442FEMA No. 3442, (5Z,9Z)-Famesyl acetoneFarnesyl acetoneFarnesyl acetone, (5E,9E)-Farnesyl acetone, (5Z,9Z)-Farnesylacetone, mixture of isomersFarnesylacetone, technical, mixture of stereo isomers, >=90% (GC)HGFAGNRYCRACAH-WWESEOGYSA-NI14-113745KB-208683LTUMRKDLVGQMJU-IUBLYSDUSA-NLTUMRKDLVGQMJU-UHFFFAOYSA-NMCULE-4966055907MFCD00036517MolPort-005-306-293Pentadeca-5,9,13-triene-2-one, 6,10,14-trimethyl-S408SBB012619SCHEMBL17273769SCHEMBL9770441ST24026309TRIMETHYLPENTADECATRIEN-2-ONEUNII-14671Z3OX6UNII-26A08O86E6 component LTUMRKDLVGQMJU-IUBLYSDUSA-NUNII-3S0G4N267HZERO/001267ZINC12358879apo-13-zeta-carotenonecis,cis-Farnesylacetonefarnesylacetolhydrofarnesylacetonetrans, trans-farnesylacetonetrans,trans-farnesylacetone

Cross References

Trusted external identifiers retained for this final record.

Cas

1117-52-8762-29-8

Herb

HBIN011522HBIN011963HBIN024872HBIN024882HBIN024883HBIN026355HBIN026390HBIN029673

Npass

NPC180840NPC2251NPC302035

Tcmid

23529327803439037999410524157442495

Tcmsp

MOL000878MOL003043

Sym Map

SMIT01787SMIT03386SMIT05183SMIT19863SMIT19984

Tcm Id

43874711

Pub Chem

17119421711945643077488849727

Tcmbank

TCMBANKIN007940TCMBANKIN016036TCMBANKIN058836

Etcm Ingredient

(5Z,9Z)-6,10,14-trimethylpentadeca-5,9,13-trien-2-oneFarnesylacetone

Itcmdb Generated

ITX-INGREDIENT-04B4F4F0998BITX-INGREDIENT-2DA0FD96EC9EITX-INGREDIENT-2DC882021670ITX-INGREDIENT-3056DFEF447FITX-INGREDIENT-3A1C70E88BF3

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C18H28O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h8-9,11,13-14H,6-7,10,12H2,1-5H3/b14-8+,16-11+,17-13+InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11-,17-13-

Mol Wt

260.421262.437

Smiles

CC(=CC(=O)CC(=CCCC(=CCCC(=O)C)C)C)CCC(=CCCC(=CCCC(=CCCC(=O)C)C)C)C

Mol Log P

5.5508000000000065.774800000000006

Version

v1,v2v2

In Ch Ikey

HGFAGNRYCRACAH-WWESEOGYSA-NLTUMRKDLVGQMJU-IUBLYSDUSA-NLTUMRKDLVGQMJU-VHSABMJYSA-N

Ob Score

37.84164437.8416443737.842

Suppress

Num Hdonors

Drug Likeness

0.3170.482

Num Hacceptors

Isomeric Smiles

CC(=CCC/C(=C/CC/C(=C/C=C/C(=O)C)/C)/C)CCC(=CCC/C(=C/CC/C(=C/CCC(=O)C)/C)/C)CCC(=CCC/C(=C\CC/C(=C\CCC(=O)C)/C)/C)C

Molecule Weight

262.434|262.48262.48

Canonical Smiles

CC(=CCCC(=CCCC(=CC=CC(=O)C)C)C)CCC(=CCCC(=CCCC(=CCCC(=O)C)C)C)C

Herb Alias Names

1117-52-8FarnesylacetoneFarnesyl acetone(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-oneE,E-farnesylacetone5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-, (5E,9E)-(E,E)-farnesylacetonetrans,trans-farnesylacetoneFarnesyl acetone, (5E,9E)-(E,E)-6,10,14-Trimethylpentadeca-5,9,13-trien-2-one

Molecular Weight

262.230

Molecular Weight

262.4 g/mol262.43

Molecule Formula

C18H30O

Molecular Formula

C18H30O

Molecular Formula

C18H28O2C18H30O

Molecular Formula

C18H28OC18H30O

Num Rotatable Bonds

Link Ingredient Id

1787.0

Fda Maximum Daily Dose (Fdamdd)

0.0310.048

Quantitative Estimate Of Drug Likeness（Qed）

0.482