Megathyrin A
PubChem CID: 6712362
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| Compound Synonyms | Megathyrin A, CHEBI:66689, 1alpha,7beta,14beta-trihydroxy-ent-7alpha,20-epoxy-kaur-16-en-15-one, (1alpha,5beta,7beta,8alpha,9beta,10alpha,13alpha,14R)-1,7,14-trihydroxy-7,20-epoxykaur-16-en-15-one, (1R,2S,5S,8R,9R,11R,15S,18R)-9,15,18-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one, (1R,2S,5S,8R,9R,11R,15S,18R)-9,15,18-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-7-one, NSC676432, NSC-676432, NCI60_027041, Q27135310, 160791-05-9 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2S,5S,8R,9R,11R,15S,18R)-9,15,18-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VPZCKRKZFRCZMX-FINWQXJNSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.053 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.637 |
| Compound Name | Megathyrin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6618218000000002 |
| Inchi | InChI=1S/C20H28O5/c1-10-11-4-5-12-18-9-25-19(24,20(12,15(10)22)16(11)23)8-13(18)17(2,3)7-6-14(18)21/h11-14,16,21,23-24H,1,4-9H2,2-3H3/t11-,12-,13+,14-,16+,18-,19+,20-/m0/s1 |
| Smiles | CC1(CC[C@@H]([C@]23[C@@H]1C[C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Enanderianus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Megathyrsus (Plant) Rel Props:Source_db:cmaup_ingredients