Lubimin
PubChem CID: 442383
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| Compound Synonyms | Lubimin, 35951-50-9, UNII-SIC6883O43, CHEBI:27774, SIC6883O43, (3R,5S,6R,8S,10S)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-10-carbaldehyde, (2R,5S,6S,8S,10R)-8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-6-carbaldehyde, (2R,5S,6S,8S,10R)-8-hydroxy-2-isopropenyl-10-methylspiro[4.5]decane-6-carbaldehyde, SPIRO(4.5)DECANE-6-CARBOXALDEHYDE, 8-HYDROXY-10-METHYL-2-(1-METHYLETHENYL)-, (2R,5S,6S,8S,10R)-, SPIRO(4.5)DECANE-6-CARBOXALDEHYDE, 8-HYDROXY-10-METHYL-2-(1-METHYLETHENYL)-, (5S-(5.ALPHA.(S*),6.BETA.,8.BETA.,10.BETA.))-, Spiro(4.5)decane-6-carboxaldehyde, 8-hydroxy-10-methyl-2-(1-methylethenyl)-, (5S-(5alpha(S*),6beta,8beta,10beta))-, (2R,5S,6S,8S,10R)-8-hydroxy-2-isopropenyl-10-methylspiro(4.5)decane-6-carbaldehyde, (3R,5S,6R,8S,10S)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro(4.5)decane-10-carbaldehyde, (2R,5S,6S,8S,10R)-8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro(4.5)decane-6-carbaldehyde, SCHEMBL1835086, CHEMBL2270658, DTXSID80957361, C09700, Q27103322, 8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-6-carbaldehyde, Spiro(4.5)decane-6-carboxaldehyde,8-hydroxy-10-methyl-2-(1-methylethenyl)-,(5S-(5alpha(S*),6beta,8beta,10beta))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2(CC1)CCCC2 |
| Np Classifier Class | Spirovetivane sesquiterpenoids |
| Deep Smiles | O=C[C@H]C[C@@H]O)C[C@H][C@@]6CC[C@H]C5)C=C)C))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2(CC1)CCCC2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 323.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,5S,6R,8S,10S)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-10-carbaldehyde |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O2 |
| Scaffold Graph Node Bond Level | C1CCC2(CC1)CCCC2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CEVNHRPKRNTGKO-ZSAUSMIDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -2.458 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.384 |
| Synonyms | lubimin, phytoalexin (lubimin) |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=O, CO |
| Compound Name | Lubimin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.3091009999999996 |
| Inchi | InChI=1S/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3/t11-,12-,13-,14+,15+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H](C[C@@H]([C@]12CC[C@H](C2)C(=C)C)C=O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Hyoscyamus Muticus (Plant) Rel Props:Reference:ISBN:9788172362300 - 2. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Solanum Melongena (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all