Incensole
PubChem CID: 44583885
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| Compound Synonyms | Incensole, 22419-74-5, Incensole (Standard), CHEMBL497044, HY-N4097R, DTXSID401318606, HY-N4097, BDBM50197965, MS-24443, CS-0032103, G16168, Q1660941, (1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 449.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Target Id | NPT38 |
| Xlogp | 4.1 |
| Is Pains | False |
| Molecular Formula | C20H34O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SSBZLMMXFQMHDP-REDNKFHQSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Incensole |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.256 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 306.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 306.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.282438 |
| Inchi | InChI=1S/C20H34O2/c1-15(2)20-12-11-17(4)8-6-7-16(3)9-10-18(21)19(5,22-20)13-14-20/h7,11,15,18,21H,6,8-10,12-14H2,1-5H3/b16-7+,17-11+/t18-,19+,20+/m0/s1 |
| Smiles | C/C/1=C\CC/C(=C/C[C@@]2(CC[C@@](O2)([C@H](CC1)O)C)C(C)C)/C |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients