Physalien
PubChem CID: 5281250
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| Compound Synonyms | Physalien, Zeaxanthin dipalmitate, 144-67-2, UNII-570944I2YB, EINECS 205-635-9, 570944I2YB, CHEBI:8183, [(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hexadecanoyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate, DTXSID6048707, (3R,3R')-beta,beta-Carotene-3,3'-diyl dipalmitate, NCGC00182606-01, beta,beta-Carotene-3,3'-diol, dihexadecanoate, (3R,3'R)-, AC1NQY9X, Piceid (cis-), MFCD00198033, Zeaxanthin-di-palmitate, ALL-TRANS-PHYSALIEN, DSSTox_CID_28633, SCHEMBL21519, PHYSALIEN, ALL-TRANS-, CHEMBL2359253, DTXCID3028633, HY-N9182, Tox21_113106, AKOS040762185, FZ57903, CAS-144-67-2, DA-79084, CS-0158933, 3,3'-Dihexadecanoyloxy-b,b-carotene, Physalien, C08609, Q27107874, (3R,3'R)-.BETA.-CAROTENE-3,3'-DIYL DIPALMITATE, .BETA.-CAROTENE-3,3'-DIOL, DIPALMITATE, ALL-TRANS-, .BETA.,.BETA.-CAROTENE-3,3'-DIOL, DIHEXADECANOATE, (3R,3'R)-, .BETA.,.BETA.-CAROTENE-3,3'-DIOL, 3,3'-DIHEXADECANOATE, (3R,3'R)-, (3R,3'R)-3,3'-Dihexadecanoate ss,ss'-carotene-3,3'-diol, (3R,3'R')-ss-carotene-3,3'-diyl dipalmitate, all-trans-Physalien, Zeaxanthin dipalmitate, [(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hexadecanoyloxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-yl] hexadecanoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 |
| Np Classifier Class | Carotenoids (C40, β-β) |
| Deep Smiles | CCCCCCCCCCCCCCCC=O)O[C@@H]CC=CCC6)C)C))/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=CC)C[C@H]CC6C)C)))OC=O)CCCCCCCCCCCCCCC)))))))))))))))))))))))C)))))C))))))/C)))))/C)))))C |
| Heavy Atom Count | 76.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 |
| Classyfire Subclass | Tetraterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1850.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | Q9NUW8 |
| Iupac Name | [(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hexadecanoyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 26.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Tetraterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C72H116O4 |
| Scaffold Graph Node Bond Level | C(=CC=CC=CC=CC=CC1=CCCCC1)C=CC=CC=CC=CC1=CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XACHQDDXHDTRLX-XLVVAOPESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -7.279 |
| Rotatable Bond Count | 42.0 |
| Logd | 7.589 |
| Synonyms | Zeaxanthin dipalmitate, Zeaxanthin dipalmitic acid, (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-(Hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoic acid, physalien, zeaxanthin dipalmitate |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, 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=C/C(C)=C(C)C |
| Compound Name | Physalien |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1044.89 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1044.89 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 1045.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 9.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -20.37873919999999 |
| Inchi | InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,65-66H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@H]1CC(C(=C(C1)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)\C)\C)/C)/C)(C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 9.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Xanthophylls |
| Np Classifier Superclass | Carotenoids (C40) |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Elaeagnus Rhamnoides (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15997852 - 3. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Phyllanthus Acuminatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Physalis Alkekengi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Physalis Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all