Perviridisinol A
PubChem CID: 71658234
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| Compound Synonyms | Perviridisinol A, (5S,6S)-5-hydroxy-6-((1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl)-2-methylhept-2-en-4-one, (5S,6S)-5-hydroxy-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-en-4-one, CHEMBL2331815 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (5S,6S)-5-hydroxy-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-en-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.8 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VBULICPMWLGKQS-SCWKFBCUSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.855 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.758 |
| Compound Name | Perviridisinol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.334208200000002 |
| Inchi | InChI=1S/C30H48O3/c1-18(2)16-21(31)25(33)19(3)20-10-12-28(7)23-9-8-22-26(4,5)24(32)11-13-29(22)17-30(23,29)15-14-27(20,28)6/h16,19-20,22-25,32-33H,8-15,17H2,1-7H3/t19-,20+,22-,23-,24-,25-,27+,28-,29+,30-/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C)[C@@H](C(=O)C=C(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Perviridis (Plant) Rel Props:Source_db:cmaup_ingredients