Rhodojaponin III
PubChem CID: 21151017
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| Compound Synonyms | Rhodojaponin III, 26342-66-5, C7FEJ7QWQE, UNII-C7FEJ7QWQE, Grayanotoxane-5,6,10,14,16-pentol, 2,3-epoxy-, (2beta,3beta,6beta,14R)-, 2beta,3beta-epoxy-grayanotpxane-5beta,6beta,10alpha,14beta,16beta-pentol, (2.BETA.,3.BETA.,6.BETA.,14R)-2,3-EPOXYGRAYANOTOXANE-5,6,10,14,16-PENTOL, Grayanotoxane-5,6,10,14,16-pentol, 2,3-epoxy-, (2-beta,3-beta,6-beta,14R)-, Grayanotoxane-5,6,10,14,16-pentol, 2,3-epoxy-, (2.beta.,3.beta.,6.beta.,14R)-, 2beta,3beta-Epoxy-2,3,3abeta,4,4abeta,5,6,7beta,8,9,10,11alpha-dodecahydro-1,1,4beta,8beta-tetramethyl-7,9a-methano-9aalphaH-cyclopenta(b)heptalene-4,8,11,11abeta,12(1H)-pentol, 7,9A-METHANO-9A.ALPHA.H-CYCLOPENTA(B)HEPTALENE-4,8,11,11A.BETA.,12(1H)-PENTOL, 2.BETA.,3.BETA.-EPOXY-2,3,3A.BETA.,4,4A.BETA.,5,6,7.BETA.,8,9,10,11.ALPHA.-DODECAHYDRO-1,1,4.BETA.,8.BETA.-TETRAMETHYL-, 7,9a-Methano-9aalphaH-cyclopenta(b)heptalene-4,8,11,11abeta,12(1H)-pentol, 2beta,3beta-epoxy-2,3,3abeta,4,4abeta,5,6,7beta,8,9,10,11alpha-dodecahydro-1,1,4beta,8beta-tetramethyl-, 7,9a-Methano-9aH-cyclopenta(b)heptalene-4,8,11,11a,12(1H)-pentol, 2,3-epoxydodecahydro-1,1,4,8-tetramethyl-, (2R,3S,3as,4R,4ar,7R,8R,9as,11R,11aR,12R)-, CHEMBL3763486, DTXSID40949207, AKOS037514817, LMPR0104180003, AC-34546, AS-80769, DA-67196, Q27275289, (2BETA,3BETA,6BETA,14R)-2,3-EPOXYGRAYANOTOXANE-5,6,10,14,16-PENTOL, (1S,3R,4R,6R,8S,9S,10R,11R,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.0(1),(1)(1).0?,?.0?,?]heptadecane-3,4,10,15,17-pentol |
|---|---|
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,3R,4R,6R,8S,9S,10R,11R,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,15,17-pentol |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C20H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUMZHZYKXUYIHM-GLHQSWFFSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.535 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.461 |
| Compound Name | Rhodojaponin III |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3072140000000005 |
| Inchi | InChI=1S/C20H32O6/c1-16(2)15-12(26-15)13-18(4,24)10-6-5-9-14(22)19(10,8-17(9,3)23)7-11(21)20(13,16)25/h9-15,21-25H,5-8H2,1-4H3/t9-,10+,11-,12+,13+,14-,15+,17-,18-,19+,20-/m1/s1 |
| Smiles | C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H]([C@H]5[C@@H](C4(C)C)O5)[C@]([C@@H]2CC[C@@H]1[C@H]3O)(C)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhododendron Molle (Plant) Rel Props:Source_db:cmaup_ingredients