16-Kaurene-2,6,15-triol
PubChem CID: 91668395
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| Compound Synonyms | 16-Kaurene-2,6,15-triol, 53452-32-7, CHEMBL4098857, 2,6,15-(-)-Kaur-16-ene, AKOS032962304, 2,6,15-Trihydroxy-ent-kaur-16-ene, (1S,3R,4R,7R,9S,10S,13R,15S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,7,15-triol |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 541.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,3R,4R,7R,9S,10S,13R,15S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,7,15-triol |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OUDUFOYDAUOXPD-ZKKYUWNRSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.978 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.601 |
| Compound Name | 16-Kaurene-2,6,15-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5531326000000005 |
| Inchi | InChI=1S/C20H32O3/c1-11-12-5-6-15-19(4)9-13(21)8-18(2,3)16(19)14(22)10-20(15,7-12)17(11)23/h12-17,21-23H,1,5-10H2,2-4H3/t12-,13-,14-,15+,16-,17+,19+,20+/m1/s1 |
| Smiles | C[C@@]12C[C@@H](CC([C@H]1[C@@H](C[C@]34[C@H]2CC[C@H](C3)C(=C)[C@@H]4O)O)(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Karakolicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coriaria Myrtifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pteris Cretica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients