(1R,3S,4aR,6R,8aS)-8a-methyl-4-methylidene-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,3,4a-triol
PubChem CID: 11357208
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 389.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3S,4aR,6R,8aS)-8a-methyl-4-methylidene-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,3,4a-triol |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C15H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BVXPLISOTNGKBH-QKGCVVFFSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.059 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.565 |
| Compound Name | (1R,3S,4aR,6R,8aS)-8a-methyl-4-methylidene-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,3,4a-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3024948 |
| Inchi | InChI=1S/C15H24O3/c1-9(2)11-5-6-14(4)13(17)7-12(16)10(3)15(14,18)8-11/h11-13,16-18H,1,3,5-8H2,2,4H3/t11-,12+,13-,14+,15-/m1/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@@H](C[C@@H](C(=C)[C@@]2(C1)O)O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients