IngredientID 11146

Apocarotenal

C30H40O

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Herb: 1Ingredient: 1Target: 10Links: 18

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11146
Core Entity Id: 15555
Source Entity Count: 1
Preferred Name: Apocarotenal
Name En
Pubchem Id: 5478003
Smiles Canonical: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=O)C)C
Molecular Formula: C30H40O
Molecular Weight: 416.6490
Inchikey: DFMMVLFMMAQXHZ-DOKBYWHISA-N
Inchi: InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+
Isomeric Smiles: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=O)/C)/C
Cas Id: 1107-26-2
Ob Score: 22.0120
Mol Logp: 8.7219
Num H Donors: 0
Num H Acceptors: 1
Num Rotatable Bonds: 9
Drug Likeness: 0.2090
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Apocarotenal

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Apocarotenal

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Apocarotenal

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Apocarotenal

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Apocarotenal

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Apocarotenal

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethyl-1-cyclohexenyl)heptadeca-2,4,6,8,10,12,14,16-octaenal

Role

alias

Source

TCMBank

Preferred

Name

.beta.-apo-8'-Carotenal

Role

alias

Source

TCMBank

Preferred

Name

10810_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

10829_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

1107-26-2

Role

alias

Source

itcmdb_public

Preferred

Name

1107-26-2

Role

alias

Source

TCMBank

Preferred

Name

1107-26-2

Role

alias

Source

HERB_v2

Preferred

Name

2,4,6,8,10,12,14,16-Heptadecaoctaenal, 2,6,11,15-tetramethyl-17-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E,6E,8E,10E,12E,14E,16E)-

Role

alias

Source

TCMBank

Preferred

Name

2,4,6,8,10,12,14,16-Heptadecaoctaenal, 2,6,11,15-tetramethyl-17-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-

Role

alias

Source

TCMBank

Preferred

Name

2,6,11,15-tetramethyl-17-(2,6,6-trimethyl-1-cyclohexenyl)heptadeca-2,4,6,8,10,12,14,16-octaenal

Role

alias

Source

TCMBank

Preferred

Name

2756-57-2

Role

alias

Source

TCMBank

Preferred

Name

4-07-00-01782 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

4172-46-7

Role

alias

Source

TCMBank

Preferred

Name

8'-APO-.BETA.,.PSI.-CAROTENAL

Role

alias

Source

TCMBank

Preferred

Name

8'-Apo-beta-caroten-8'-al

Role

alias

Source

HERB_v2

Preferred

Name

8'-Apo-beta-caroten-8'-al

Role

alias

Source

TCMBank

Preferred

Name

8'-Apo-beta-caroten-8'-al

Role

alias

Source

itcmdb_public

Preferred

Name

8'-Apo-beta-carotenal

Role

alias

Source

itcmdb_public

Preferred

Name

8'-Apo-beta-carotenal

Role

alias

Source

TCMBank

Preferred

Name

8'-Apo-beta-carotenal

Role

alias

Source

HERB_v2

Preferred

Name

8'-Apo-beta-carotenal, all-trans-

Role

alias

Source

TCMBank

Preferred

Name

BRN 2064131

Role

alias

Source

TCMBank

Preferred

Name

C Orange 16

Role

alias

Source

HERB_v2

Preferred

Name

C Orange 16

Role

alias

Source

TCMBank

Preferred

Name

C Orange 16

Role

alias

Source

itcmdb_public

Preferred

Name

C.I. Food Orange 6

Role

alias

Source

HERB_v2

Preferred

Name

C.I. Food Orange 6

Role

alias

Source

TCMBank

Preferred

Name

C.I. Food Orange 6

Role

alias

Source

itcmdb_public

Preferred

Name

CCRIS 7933

Role

alias

Source

TCMBank

Preferred

Name

CI 40820

Role

alias

Source

TCMBank

Preferred

Name

E160E

Role

alias

Source

TCMBank

Preferred

Name

EINECS 214-171-6

Role

alias

Source

TCMBank

Preferred

Name

Food orange 6

Role

alias

Source

TCMBank

Preferred

Name

NSC374897

Role

alias

Source

TCMBank

Preferred

Name

all-trans-beta-Apo-8'-carotenal

Role

alias

Source

TCMBank

Preferred

Name

beta-Apo-8'-carotenal (C30)

Role

alias

Source

TCMBank

Preferred

Name

beta-apo-8'-carotenal

Role

alias

Source

HERB_v2

Preferred

Name

beta-apo-8'-carotenal

Role

alias

Source

itcmdb_public

Preferred

Name

beta-apo-Carotenal

Role

alias

Source

HERB_v2

Preferred

Name

beta-apo-Carotenal

Role

alias

Source

TCMBank

Preferred

Name

beta-apo-Carotenal

Role

alias

Source

itcmdb_public

Preferred

Name

trans-beta-Apo-8'-carotenal

Role

alias

Source

HERB_v2

Preferred

Name

trans-beta-Apo-8'-carotenal

Role

alias

Source

itcmdb_public

Preferred

Name

trans-beta-Apo-8′-carotenal

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethyl-1-cyclohexenyl)heptadeca-2,4,6,8,10,12,14,16-octaenal.beta.-apo-8'-Carotenal10810_FLUKA10829_FLUKA1107-26-22,4,6,8,10,12,14,16-Heptadecaoctaenal, 2,6,11,15-tetramethyl-17-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E,6E,8E,10E,12E,14E,16E)-2,4,6,8,10,12,14,16-Heptadecaoctaenal, 2,6,11,15-tetramethyl-17-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethyl-1-cyclohexenyl)heptadeca-2,4,6,8,10,12,14,16-octaenal2756-57-24-07-00-01782 (Beilstein Handbook Reference)4172-46-78'-APO-.BETA.,.PSI.-CAROTENAL8'-Apo-beta-caroten-8'-al8'-Apo-beta-carotenal8'-Apo-beta-carotenal, all-trans-BRN 2064131C Orange 16C.I. Food Orange 6CCRIS 7933CI 40820E160EEINECS 214-171-6Food orange 6NSC374897all-trans-beta-Apo-8'-carotenalbeta-Apo-8'-carotenal (C30)beta-apo-8'-carotenalbeta-apo-Carotenaltrans-beta-Apo-8'-carotenaltrans-beta-Apo-8′-carotenal

Cross References

Trusted external identifiers retained for this final record.

Cas

1107-26-2

Herb

HBIN016503

Npass

NPC248404

Tcmsp

MOL013355

Sym Map

SMIT14012

Pub Chem

5478003

Tcmbank

TCMBANKIN003352

Etcm Ingredient

Apocarotenal

Itcmdb Generated

ITX-INGREDIENT-839FA148E636

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+

Mol Wt

416.6490000000002

Cas Id

1107-26-2

Smiles

CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=O)C)C

Mol Log P

8.721900000000003

Version

v1,v2

In Ch Ikey

DFMMVLFMMAQXHZ-DOKBYWHISA-N

Ob Score

22.01222.01202522.01202513

Suppress

Num Hdonors

Drug Likeness

0.209

Num Hacceptors

Isomeric Smiles

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=O)/C)/C

Molecule Weight

416.7

Canonical Smiles

CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=O)C)C

Herb Alias Names

1107-26-28'-Apo-beta-carotenalbeta-apo-8'-carotenalC.I. Food Orange 68'-Apo-beta-caroten-8'-albeta-apo-Carotenaltrans-beta-Apo-8'-carotenalC Orange 16beta-Apocarotenal

Molecular Weight

416.310

Molecular Weight

416.64

Molecular Formula

C30H40O

Molecular Formula

C30H40O

Molecular Formula

C30H40O

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.919

Quantitative Estimate Of Drug Likeness（Qed）

0.209