Neocyclomorusin
PubChem CID: 5481973
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| Compound Synonyms | NEOCYCLOMORUSIN, 62596-35-4, 11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7,7-dimethyl-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one, CHEMBL1770314, 11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7,7-dimethyl-2,8,17-trioxapentacyclo(12.9.0.03,12.04,9.018,23)tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one, DTXSID001316927, HY-N8272, MCA59635, BDBM50343140, AKOS040762102, FS-7909, DA-76084, CS-0142177, 11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7,7-dimethyl-2,8,17-trioxapentacyclo[12.9.0.0(3),(1)(2).0?,?.0(1)?,(2)(3)]tricosa-1(14),3,5,9,11,18(23),19,21-octaen-13-one, 6,12-Dihydroxy-9-(1-hydroxy-isopropyl)-3,3-dimethyl-8H,9H-benzo[f]pyrano[6',5'-8,7]chromeno[3,2-d]oxepin-7-one, 6,12-Dihydroxy-9-(2-hydroxypropan-2-yl)-3,3-dimethyl-8,9-dihydro-3H,7H-benzo[2,3]oxepino[4,5-b]pyrano[2,3-h]chromen-7-one |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 843.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7,7-dimethyl-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one |
| Prediction Hob | 1.0 |
| Target Id | NPT740, NPT439, NPT204 |
| Xlogp | 4.0 |
| Molecular Formula | C25H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BKIVBOLDWRIFMA-UHFFFAOYSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.615 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.299 |
| Compound Name | Neocyclomorusin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 436.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.187352000000001 |
| Inchi | InChI=1S/C25H24O7/c1-24(2)8-7-14-18(32-24)11-16(27)20-21(28)15-10-19(25(3,4)29)30-17-9-12(26)5-6-13(17)22(15)31-23(14)20/h5-9,11,19,26-27,29H,10H2,1-4H3 |
| Smiles | CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)CC(OC5=C4C=CC(=C5)O)C(C)(C)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Australis (Plant) Rel Props:Source_db:cmaup_ingredients