This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Apocarotenal

PubChem CID: 5478003

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Compound Synonyms Apocarotenal, 1107-26-2, 8'-Apo-beta-carotenal, beta-apo-8'-carotenal, C.I. Food Orange 6, 8'-Apo-beta-caroten-8'-al, beta-apo-Carotenal, C Orange 16, beta-Apocarotenal, Food orange 6, trans-beta-Apo-8'-carotenal, 8'Apo-beta,psi-carotenal, beta-Apo-8'-carotenal (C30), BETA-APO-8'-CAROTENAL (TRANS), all-trans-beta-Apo-8'-carotenal, CCRIS 7933, all-trans-8'-apo-beta-carotenal, E160E, E 160 e, .beta.-apo-8'-Carotenal, 8'-Apo-beta-carotenal, all-trans-, (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal, EINECS 214-171-6, UNII-V22N3E2U32, BRN 2064131, CI 40820, 8'-apo-beta,psi-caroten-8'-al, V22N3E2U32, C.I. 40820, APOCAROTENAL [MART.], APOCAROTENAL [USP-RS], INS NO.160E, INS-160E, 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)-, CHEBI:53154, 8'-apo-.beta.-Caroten-8'-al, DTXSID20883251, 8'-APO-.BETA.-CAROTENAL, CAROTENAL, BETA-APO-8'-, 4-07-00-01782 (Beilstein Handbook Reference), E-160E, BETA-APO-8'-CAROTENAL [FCC], 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)-, CI(1975)NO.40820, 8'-Apo-beta,psi-carotenal, APOCAROTENAL (MART.), APOCAROTENAL (USP-RS), b-Carotinal, b-Apo-2-carotinal, 8'-Apoaldehyde, 12676-20-9, CI Food Orange 6, b-Apocarotenal, Beta-apo-8'-carotenal(trans), b-Apo-carotenal, -po-8'-arotenal, trans-, A-Apo-8 inverted exclamation marka-carotenal, MFCD00042626, 8'-Apo-b-carotenal, 8'-APO-.BETA.,.PSI.-CAROTENAL, 8'Apo-b,psi-carotenal, 8'-Apo-I2-carotenal, 8'Apo-I2,psi-carotenal, trans-?-Apo-8?-carotenal, 8'-Apo-b-caroten-8'-al, SCHEMBL341809, 8'-Apo-I2-caroten-8'-al, all-trans-8'-Apo-b-carotenal, all-trans-b-Apo-8'-carotenal, b-Apo-8'-carotenal (C30), SCHEMBL2768511, 8'-Apo-b,psi-caroten-8'-al, all-trans-8'-Apo-I2-carotenal, trans- beta -Apo-8'-carotenal, HY-N6677R, 8'-Apo-I2,psi-caroten-8'-al, CI 40820 [INCI], DTXCID601022796, trans-8'-Apo-?-Caroten-8'-al, HY-N6677, EINECS 235-767-2, NSC374897, , A-?Apo-?8'-?carotenal (Standard), AKOS024386366, NSC-374897, NCGC00187588-01, LS-15286, XA167402, CS-0099621, NS00044349, S5846, C19728, F82418, trans-beta-Apo-8'-carotenal, >=96.0% (UV), Q274972, Z2583134452, Apocarotenal, United States Pharmacopeia (USP) Reference Standard, (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-enyl)heptadeca-2,4,6,8,10,12,14,16-octaenal, 235-767-2
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Apocarotenoids (β-)
Deep Smiles O=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=CC)CCCC6C)C)))))))))C)))))C))))))/C)))))/C
Heavy Atom Count 31.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 887.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 9.4
Gsk 4 400 Rule False
Molecular Formula C30H40O
Scaffold Graph Node Bond Level C1=CCCCC1
Prediction Swissadme 0.0
Inchi Key DFMMVLFMMAQXHZ-DOKBYWHISA-N
Silicos It Class Moderately soluble
Fcsp3 0.3666666666666666
Logs -4.777
Rotatable Bond Count 9.0
Logd 4.05
Synonyms 8'-apo-beta-carotenal, apocarotenal
Esol Class Moderately soluble
Functional Groups CC(C)=C(C)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)C=O
Compound Name Apocarotenal
Prediction Hob Swissadme 0.0
Exact Mass 416.308
Formal Charge 0.0
Monoisotopic Mass 416.308
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 416.6
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 8.0
Lipinski Rule Of 5 True
Esol -7.738623800000002
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+
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
Nring 1.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 8.0
Egan Rule False
Np Classifier Superclass Apocarotenoids

  • 1. Outgoing r'ship FOUND_IN to/from Agnorhiza Bolanderi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Anaxagorea Clavata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Araujia Sericifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Aria Pallescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Arnica Nevadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Artemisia Monogyna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Bassia Butyracea (Plant) Rel Props:Source_db:npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Beyeria Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Bursaria Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Chloranthus Tianmushanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Chromolaena Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Chromolaena Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Citrus Sinensis (Plant) Rel Props:Reference:ISBN:9788185042053
  • 16. Outgoing r'ship FOUND_IN to/from Dendrosenecio Kilimanjari (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Dipterocarpus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Dracaena Draco (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Drosera Peltata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Echinops Amplexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Epaltes Gariepina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Ficus Formosana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Gardenia Fosbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Ilex Affinis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Isodon Kameba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Kaempferia Pulchra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Odixia Angusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Prosopis Glandulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Prunus Domestica (Plant) Rel Props:Reference:ISBN:9788172363178
  • 30. Outgoing r'ship FOUND_IN to/from Prunus Laurocerasus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Pteris Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Pterocarpus Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Quercus Aegilops (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Salvia Roborowskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Securidaca Inappendiculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Senecio Squalidus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Seriphidium Cinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Sesbania Punicea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 40. Outgoing r'ship FOUND_IN to/from Simira Eliezeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 41. Outgoing r'ship FOUND_IN to/from Stenostomum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Taxodium Mucronatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Vitex Madiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
Back to Browse   Back to Home