Viridiflorol (incomplete stereochemistry)
PubChem CID: 94174
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| Compound Synonyms | SCHEMBL3452216, viridiflorol (incomplete stereochemistry), Q3560804, [1aR-(1aalpha,4beta,4abeta,7alpha,7abeta,7balpha)]Decahydro-1,1,4,7-tetramethyl-1H-cycloprop[e]azulen-4-ol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 309.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1aR,4S,4aS,7R,7aS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Is Pains | False |
| Molecular Formula | C15H26O |
| Prediction Swissadme | 0.0 |
| Inchi Key | AYXPYQRXGNDJFU-OMDCQRFSSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Viridiflorol (incomplete stereochemistry) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5749063999999997 |
| Inchi | InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12-,13?,15+/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@@H]1C3[C@H](C3(C)C)CC[C@]2(C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients