Macrocalin A
PubChem CID: 11382408
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| Compound Synonyms | Macrocalin A, 10391-08-9, (-)-Isodocarpin, (1S,4S,8R,9R,12S,13S,16R)-9-hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione, (3R,3aR,6aS,8aS,11R,13aS,13bS)-3-hydroxy-4,4-dimethyl-10-methylenedecahydro-1H,8H-8a,11-methanocyclohepta[c]furo[3,4-e]chromene-8,9(10H)-dione, 7H-5a,8-Methano-11H-cyclohepta[c]furo[3,4-e][1]benzopyran-5,6-dione,decahydro-13-hydroxy-1,1-dimethyl-7-methylene-,(3aS,5aS,8R,10aS,10bS,13R,13aR)-, Enmein, 13-deoxy-, CHEMBL3093767, AKOS026674270, DA-65194, HY-134046, F92770, (1S,4S,8R,9R,12S,13S,16R)-9-hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.0,.0,.0,]nonadecane-2,18-dione |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4S,8R,9R,12S,13S,16R)-9-hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QOAOBBJDPFYUKJ-RVMSTXCCSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.698 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.36 |
| Compound Name | Macrocalin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7581226000000005 |
| Inchi | InChI=1S/C20H26O5/c1-10-11-4-5-12-19(8-11,15(10)21)17(23)25-13-6-7-18(2,3)14-16(22)24-9-20(12,13)14/h11-14,16,22H,1,4-9H2,2-3H3/t11-,12-,13+,14-,16-,19+,20-/m1/s1 |
| Smiles | CC1(CC[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4CC[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arctotheca Calendula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Laburnifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Danae Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Daphniphyllum Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Elaeagnus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Isodon Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Isodon Sculponeatus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Isodon Serra (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Isodon Trichocarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Melampodium Argophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Ozothamnus Obcordatus (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Psydrax Livida (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Quercus Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Xylosalsola Arbuscula (Plant) Rel Props:Source_db:cmaup_ingredients