Marmelolactone B
PubChem CID: 101282733
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| Compound Synonyms | Marmelolactone B, (-)-Marmelolactone B, PYA35NRY4L, UNII-PYA35NRY4L, 74183-60-1, DTXSID301019730, (3R,5R)-Dihydro-3-methyl-5-((1E)-3-methyl-1,3-butadien-1-yl)-2(3H)-furanone, 2(3H)-Furanone, dihydro-3-methyl-5-((1E)-3-methyl-1,3-butadien-1-yl)-, (3R,5R)-, (3R,5R)-3-methyl-5-((1E)-3-methylbuta-1,3-dienyl)oxolan-2-one, (3R,5R)-3-methyl-5-[(1E)-3-methylbuta-1,3-dienyl]oxolan-2-one, DTXCID301477643 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Deep Smiles | CC=C)/C=C/[C@@H]OC=O)[C@@H]C5)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 228.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,5R)-3-methyl-5-[(1E)-3-methylbuta-1,3-dienyl]oxolan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O2 |
| Scaffold Graph Node Bond Level | O=C1CCCO1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VOJBXZDIFIJUKD-VJIGKBMESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -2.653 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.973 |
| Synonyms | marmelolactone b |
| Esol Class | Soluble |
| Functional Groups | C=C(C)/C=C/C, COC(C)=O |
| Compound Name | Marmelolactone B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 166.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 166.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.439564 |
| Inchi | InChI=1S/C10H14O2/c1-7(2)4-5-9-6-8(3)10(11)12-9/h4-5,8-9H,1,6H2,2-3H3/b5-4+/t8-,9+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H](OC1=O)/C=C/C(=C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Pterocarpus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cydonia Oblonga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Garcinia Cowa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Gnaphalium Gaudichaudianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Rumex Dentatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Sanguinaria Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Sphaeranthus Africanus (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Uncaria Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Vitex Glabrata (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Woodfordia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all