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Representations
| Temporary LOTUS id | LTS0132646 |
| Name | Cryptoxanthin |
| Canonical SMILES | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)CCC1 |
| 2D SMILES | CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C |
| IUPAC name | (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol |
| InChI | InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1 |
| InChIKey | DMASLKHVQRHNES-FKKUPVFPSA-N |
| Deep SMILES | could not be computed |
| Murcko Framework | C(=CC=CC=CC=CC=CC1=CCCCC1)C=CC=CC=CC=CC2=CCCCC2 |
Organism taxonomy
Chemical ontology
| Pathway | Superclass | Class |
| Terpenoids | Carotenoids (C40) | Carotenoids (C40, β-β) |
Molecular Properties
| Total atom number | 97 |
| Heavy atom number | 41 |
| Bond count | 42 |
| Number of carbons | 40 |
| Minimal number of rings | 2 |
| Maximal number of rings | 2 |
Molecular Descriptors
| NP-likeness score | 1 |
| Alogp | 10.76 |
| Alogp2 | 115.81 |
| Apol | 108.5424 |
| Bpol | 61.2196 |
| EccentricConnectivityIndexDescriptor | 1734 |
| FmfDescriptor | 0.7317 |
| Fsp3 | 0.45 |
| FragmentComplexityDescriptor | 7964.01 |
| PetitjeanNumber | 0.5 |
| LipinskiRuleOf5Failures | 2 |
| WienerPathNumber | 8534 |
| Xlogp | 12.649 |
| ZagrebIndex | 200 |
| TopoPSA | 20.23 |
Natural Products Online is an open-source open-data portal for natural products cheminformatics. Please submit bug reports, feature requests and general issues through the issues tracker at GitHub. LOTUS is a collaborative project developed and maintained here and there. The code for this web application is released under the MIT license. The code for LOTUS is released under the GNU General Public License v3.0. Copyright © CC-BY-SA 2021