(1R,4aS,5R,6R,8aR)-5-[(3S,4S,5E)-3,4-dihydroxy-3-methyl-5-(3-methyl-5-oxofuran-2-ylidene)pentyl]-6-hydroxy-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
PubChem CID: 163190726
Connections displayed (default: 10).
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| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 847.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,4aS,5R,6R,8aR)-5-[(3S,4S,5E)-3,4-dihydroxy-3-methyl-5-(3-methyl-5-oxofuran-2-ylidene)pentyl]-6-hydroxy-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C25H38O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YHWTVTZOKPMZJZ-MQOUZSGFSA-N |
| Fcsp3 | 0.76 |
| Logs | -3.238 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.14 |
| Compound Name | (1R,4aS,5R,6R,8aR)-5-[(3S,4S,5E)-3,4-dihydroxy-3-methyl-5-(3-methyl-5-oxofuran-2-ylidene)pentyl]-6-hydroxy-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 450.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.743246400000001 |
| Inchi | InChI=1S/C25H38O7/c1-15-13-20(27)32-16(15)14-19(26)25(5,31)12-8-18-22(2)9-6-10-23(3,21(28)29)17(22)7-11-24(18,4)30/h13-14,17-19,26,30-31H,6-12H2,1-5H3,(H,28,29)/b16-14+/t17-,18-,19+,22+,23-,24-,25+/m1/s1 |
| Smiles | CC\1=CC(=O)O/C1=C/[C@@H]([C@](C)(CC[C@@H]2[C@]3(CCC[C@@]([C@@H]3CC[C@@]2(C)O)(C)C(=O)O)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bryum Weigelii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fritillaria Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Plantago Cornuti (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Plectranthus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Salvia Palaestina (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Tulipa Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Vatica Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Walsura Chrysogyne (Plant) Rel Props:Source_db:cmaup_ingredients