rhodojaponin II
PubChem CID: 101306702
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| Compound Synonyms | Rhodojaponin II, 26116-89-2, RHODOJAPONIN III 6-ACETATE, X2F6R0716P, RHODOJAPONIN III, 9-ACETATE, Grayanotoxane-5,6,10,14,16-pentol, 2,3-epoxy-, 6-acetate, (2beta,3beta,6beta,14R)- (9CI), Grayanotoxane-5,6,10,14,16-pentol, 2,3-epoxy-, 6-acetate, (2.beta.,3.beta.,6.beta.,14R)-, UNII-X2F6R0716P, (1S,3R,4R,6S,8R,9S,10R,11R,14R,15S,17R)-4,10,15,17-Tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo(12.2.1.0,.0,.0,)heptadecan-3-yl acetic acid, (1S,3R,4R,6S,8R,9S,10R,11R,14R,15S,17R)-4,10,15,17-Tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.0,.0,.0,]heptadecan-3-yl acetic acid, CHEMBL4167585, Grayanotoxane-5,6,10,14,16-pentol, 2,3-epoxy-, 6-acetate, (2-beta,3-beta,6-beta,14R)-, ((1S,3R,4R,6R,8S,9S,10R,11R,14R,15R,17R)-4,10,15,17-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo(12.2.1.01,11.04,9.06,8)heptadecan-3-yl) acetate, [(1S,3R,4R,6R,8S,9S,10R,11R,14R,15R,17R)-4,10,15,17-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-3-yl] acetate, 7,9a-Methano-9aH-cyclopenta(b)heptalene-4,8,11,11a,12(1H)-pentol, 2,3-epoxydodecahydro-1,1,4,8-tetramethyl-, 11-acetate, (2R,3S,3as,4R,4ar,7R,8R,9as,11R,11aR,12R)-, AKOS037514816, NS00093919, Q27293435, (2beta,3beta,6beta,14R)-5,10,14,16-Tetrahydroxy-2,3-epoxygrayanotoxan-6-yl acetate, Grayanotoxane-5,6,10,14,16-pentol, 2,3-epoxy-, 6-acetate, (2beta,3beta,6beta,14R)-, 26166-89-2 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 768.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3R,4R,6R,8S,9S,10R,11R,14R,15R,17R)-4,10,15,17-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C22H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FJISLLRXVSQIES-JOIIKWRGSA-N |
| Fcsp3 | 0.9545454545454546 |
| Logs | -3.703 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.763 |
| Compound Name | rhodojaponin II |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4169434000000005 |
| Inchi | InChI=1S/C22H34O7/c1-10(23)28-13-8-21-9-19(4,25)11(16(21)24)6-7-12(21)20(5,26)15-14-17(29-14)18(2,3)22(13,15)27/h11-17,24-27H,6-9H2,1-5H3/t11-,12+,13-,14+,15+,16-,17+,19-,20-,21+,22-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2O)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@@H]5[C@H]4O5)(C)C)O)(C)O)(C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Molle (Plant) Rel Props:Source_db:cmaup_ingredients