Nagilactone B
PubChem CID: 3084329
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| Compound Synonyms | Nagilactone B, 19891-51-1, DTXSID00173667, (1S,2R,3aS,5aS,6R,10bS,10cR)-1,2,6-trihydroxy-3a,10b-dimethyl-7-(1-methylethyl)-1,2,3,3a,5a,6,10b,10c-octahydro-4H,9H-[2]benzofuro[7,1-fg]isochromene-4,9-dione, (1S,8R,9S,12S,14R,15S,16R)-8,14,15-trihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione, 4H,9H-Furo(2',3',4':4,5)naphtho(2,1-c)pyran-4,9-dione, 1,2,3,3a,5a,6,10b,10c-oxtahydro-1,2,6-trihydroxy-3a,10b-dimethyl-7-(1-methylethyl)-, (1S-(1alpha,2alpha,3abeta,5abeta,6alpha,10balpha,10cbeta))-, (1S,8R,9S,12S,14R,15S,16R)-8,14,15-trihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo(7.6.1.02,7.012,16)hexadeca-2,6-diene-4,11-dione, CHEMBL4205628, DTXCID4096158, HY-N3216, AKOS040742265, DA-55987, MS-25806, CS-0023612, G14294, (1S)-1,2,3,3a,5abeta,6,10b,10cbeta-Octahydro-1,2alpha,6alpha-trihydroxy-3abeta,10balpha-dimethyl-7-isopropyl-4H,9H-furo[2',3',4', (1S,8R,9S,12S,14R,15S,16R)-8,14,15-TRIHYDROXY-6-ISOPROPYL-1,12-DIMETHYL-5,10-DIOXATETRACYCLO[7.6.1.0(2),?.0(1)(2),(1)?]HEXADECA-2,6-DIENE-4,11-DIONE |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,8R,9S,12S,14R,15S,16R)-8,14,15-trihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C19H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AEGWYWSJGKOLGB-ZLNDBNLZSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -3.957 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.593 |
| Compound Name | Nagilactone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2086120307692312 |
| Inchi | InChI=1S/C19H24O7/c1-7(2)13-11-8(5-10(21)25-13)19(4)15-14(12(11)22)26-17(24)18(15,3)6-9(20)16(19)23/h5,7,9,12,14-16,20,22-23H,6H2,1-4H3/t9-,12-,14-,15+,16-,18+,19-/m1/s1 |
| Smiles | CC(C)C1=C2[C@H]([C@@H]3[C@H]4[C@](C[C@H]([C@H]([C@@]4(C2=CC(=O)O1)C)O)O)(C(=O)O3)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artabotrys Hexapetalus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Myrica Nagi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Podocarpus Nagi (Plant) Rel Props:Source_db:cmaup_ingredients