Sclerosporin
PubChem CID: 442392
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| Compound Synonyms | Sclerosporin, (+)-Sclerosporin, 66419-03-2, UNII-DR07Q5J492, DR07Q5J492, CHEBI:9054, (4R,4aS,8aR)-6-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid, 1-Naphthalenecarboxylic acid, 3,4,4a,7,8,8a-hexahydro-6-methyl-4-(1-methylethyl)-, (4R,4aS,8aR)-, 1-Naphthalenecarboxylic acid, 3,4,4a,7,8,8a-hexahydro-6-methyl-4-(1-methylethyl)-, (4R-(4alpha,4aalpha,8aalpha))-, C09721, CHEMBL1087671, DTXSID70331818, Q27108254, 1-NAPHTHALENECARBOXYLIC ACID, 3,4,4A,7,8,8A-HEXAHYDRO-6-METHYL-4-(1-METHYLETHYL)-, (4R-(4.ALPHA.,4A.ALPHA.,8A.ALPHA.))- |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4R,4aS,8aR)-6-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Is Pains | False |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WMNZIVZTRJKKHL-MBNYWOFBSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Sclerosporin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8762521999999993 |
| Inchi | InChI=1S/C15H22O2/c1-9(2)11-6-7-13(15(16)17)12-5-4-10(3)8-14(11)12/h7-9,11-12,14H,4-6H2,1-3H3,(H,16,17)/t11-,12+,14-/m1/s1 |
| Smiles | CC1=C[C@H]2[C@@H](CC1)C(=CC[C@@H]2C(C)C)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rumex Patientia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schnabelia Tetradonta (Plant) Rel Props:Source_db:cmaup_ingredients