(3S,4aR,6aS,6aS,6bR,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14a,14b-nonamethyl-2,3,4a,5,6,6a,7,8,9,10,13,14-dodecahydro-1H-picen-3-ol
PubChem CID: 162987224
Connections displayed (default: 10).
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 835.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,4aR,6aS,6aS,6bR,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14a,14b-nonamethyl-2,3,4a,5,6,6a,7,8,9,10,13,14-dodecahydro-1H-picen-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 9.8 |
| Molecular Formula | C31H52O |
| Prediction Swissadme | 0.0 |
| Inchi Key | XTLWNMXYCHABQH-UZUZGVRPSA-N |
| Fcsp3 | 0.935483870967742 |
| Logs | -7.106 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.294 |
| Compound Name | (3S,4aR,6aS,6aS,6bR,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14a,14b-nonamethyl-2,3,4a,5,6,6a,7,8,9,10,13,14-dodecahydro-1H-picen-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.734087200000001 |
| Inchi | InChI=1S/C31H52O/c1-25(2)16-17-27(5)18-19-28(6)21(22(27)20-25)10-14-31(9)29(7)13-12-24(32)26(3,4)23(29)11-15-30(28,31)8/h20-21,23-24,32H,10-19H2,1-9H3/t21-,23+,24+,27-,28-,29+,30+,31-/m1/s1 |
| Smiles | C[C@@]12CC[C@@]3([C@@H](C1=CC(CC2)(C)C)CC[C@]4([C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arachniodes Mutica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Flueggea Microcarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gentiana Strictiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Glinus Oppositifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Jasione Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Jurinea Maxima (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Machilus Odoratissima (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Machilus Zuihoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Mycetia Nutans (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Pilocarpus Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Psiadia Anchusifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Sideritis Perfoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Zanthoxylum Chiloperone (Plant) Rel Props:Source_db:cmaup_ingredients