Isocurcumenol
PubChem CID: 10399139
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| Compound Synonyms | Isocurcumenol, 24063-71-6, ISOURECUMENOL, (+)-Isocurcumenol, UE4RKR80F1, (1S,2S,5S,8R)-2-methyl-6-methylidene-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecan-8-ol, UNII-UE4RKR80F1, 6H-3a,6-Epoxyazulen-6-ol, octahydro-3-methyl-8-methylene-5-(1-methylethylidene)-, (3S,3aS,6R,8aS)-, 5beta-Guaia-7(11),10(14)-dien-8alpha-ol, 5,8-epoxy-, (+)-, 5.BETA.-GUAIA-7(11),10(14)-DIEN-8.ALPHA.-OL, 5,8-EPOXY-, (+)-, (1S,2S,5S,8R)-2-methyl-6-methylidene-9-propan-2-ylidene-11-oxatricyclo(6.2.1.01,5)undecan-8-ol, 3S-(3alpha,3aalpha,6alpha,8abeta)-Octahydro-3-methyl-8-methylene-5-(1-methylethylidene)- 6H-3a,6-epoxyazulen-6-ol, CHEBI:196142, DTXSID701020836, GLXC-14101, HY-N4121, AKOS037515130, AC-35033, DA-54409, MS-23354, 1ST165590, CS-0032134, (1S,2S,5S,8R)-2-methyl-6-methylidene-9-(propan-2-ylidene)-11-oxatricyclo[6.2.1.0(1),?]undecan-8-ol, 3S-(3alpha,3aalpha,6alpha,8abeta)-Octahydro-3-methyl-8-methylene-5-(1-methylethylidene)-6H-3a,6-epoxyazulen-6-ol |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2S,5S,8R)-2-methyl-6-methylidene-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecan-8-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DEBDFZGNZTYPMF-NZBPQXDJSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.092 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.638 |
| Compound Name | Isocurcumenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6978017999999997 |
| Inchi | InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h11-12,16H,3,5-8H2,1-2,4H3/t11-,12-,14-,15+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@]13CC(=C(C)C)[C@](O3)(CC2=C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Platycladus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all