Cascarillin
PubChem CID: 442011
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| Compound Synonyms | Cascarillin, Cascarillin [MI], 10118-56-6, UNII-AQ7KPX1L65, AQ7KPX1L65, (1S,2S,3R,4aR,5R,6R,8aS)-3-(Acetyloxy)-1-((2R)-2-(3-furanyl)-2-hydroxyethyl)decahydro-5,6-dihydroxy-2,4a,5-trimethyl-1-naphthalenecarboxaldehyde, [(2R,3S,4S,4aS,7R,8R,8aR)-4-formyl-4-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate, 1-Naphthalenecarboxaldehyde, 3-(acetyloxy)-1-((2R)-2-(3-furanyl)-2-hydroxyethyl)decahydro-5,6-dihydroxy-2,4a,5-trimethyl-, (1S,2S,3R,4aR,5R,6R,8aS)-, DTXSID10331716, C09071, AC1L9C3Q, ((2R,3S,4S,4aS,7R,8R,8aR)-4-formyl-4-((2R)-2-(furan-3-yl)-2-hydroxyethyl)-7,8-dihydroxy-3,8,8a-trimethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate, (2R,3S,4R,4AS,7R,8R,8ar)-4-formyl-4-((2R)-2-(furan-3-yl)-2-hydroxyethyl)-7,8-dihydroxy-3,8,8a-trimethyl-decahydronaphthalen-2-yl acetic acid, (2R,3S,4R,4AS,7R,8R,8ar)-4-formyl-4-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyl-decahydronaphthalen-2-yl acetic acid, CHEBI:3445, SCHEMBL1648978, DTXCID10282810, Q27106081, [4-formyl-4-[2-(furan-3-yl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate |
|---|---|
| Topological Polar Surface Area | 117.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 639.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2R,3S,4S,4aS,7R,8R,8aR)-4-formyl-4-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C22H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZOWKQQIGQBVKSV-BZLLESMPSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -2.916 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.427 |
| Compound Name | Cascarillin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 408.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.740530406896553 |
| Inchi | InChI=1S/C22H32O7/c1-13-17(29-14(2)24)10-20(3)18(5-6-19(26)21(20,4)27)22(13,12-23)9-16(25)15-7-8-28-11-15/h7-8,11-13,16-19,25-27H,5-6,9-10H2,1-4H3/t13-,16-,17-,18+,19-,20-,21+,22-/m1/s1 |
| Smiles | C[C@@H]1[C@@H](C[C@@]2([C@@H]([C@]1(C[C@H](C3=COC=C3)O)C=O)CC[C@H]([C@]2(C)O)O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Harpullia Arborea (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pedicularis Muscicola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all