Isolushinin A
PubChem CID: 46906410
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| Compound Synonyms | ISOLUSHININ A, (1S,2S,3R,5R,8R,9R,12S,17R)-18,18-dimethyl-4-methylidene-13,15-dioxahexacyclo(10.3.3.12,5.02,8.09,14.09,17)nonadecan-3-ol, (1S,2S,3R,5R,8R,9R,12S,17R)-18,18-dimethyl-4-methylidene-13,15-dioxahexacyclo[10.3.3.12,5.02,8.09,14.09,17]nonadecan-3-ol, CHEMBL1164864 |
|---|---|
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 612.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2S,3R,5R,8R,9R,12S,17R)-18,18-dimethyl-4-methylidene-13,15-dioxahexacyclo[10.3.3.12,5.02,8.09,14.09,17]nonadecan-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DBCQMKCVCVQAIR-XHQFNTRHSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.777 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.243 |
| Compound Name | Isolushinin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6856342000000004 |
| Inchi | InChI=1S/C20H28O3/c1-10-11-4-5-12-19-7-6-14-18(2,3)13(19)8-15(23-17(19)22-14)20(12,9-11)16(10)21/h11-17,21H,1,4-9H2,2-3H3/t11-,12+,13-,14+,15+,16-,17?,19+,20-/m1/s1 |
| Smiles | CC1([C@@H]2CC[C@@]34[C@@H]1C[C@@H]([C@]56[C@H]3CC[C@H](C5)C(=C)[C@H]6O)OC4O2)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients