Maytefolin A
PubChem CID: 44566713
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| Compound Synonyms | MAYTEFOLIN A, (1R,3aS,5aR,5bR,7aR,10R,11aR,11bR,13aR,13bS)-10-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta(a)chrysen-9-one, (1R,3aS,5aR,5bR,7aR,10R,11aR,11bR,13aR,13bS)-10-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one, CHEMBL463910, 667866-56-0 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 861.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,3aS,5aR,5bR,7aR,10R,11aR,11bR,13aR,13bS)-10-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 7.4 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MEWOXIZAAMEXQJ-MJTQBLGMSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.538 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.852 |
| Compound Name | Maytefolin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.207908200000002 |
| Inchi | InChI=1S/C30H48O3/c1-18(2)19-10-13-30(17-31)15-14-28(6)20(24(19)30)8-9-23-27(5)16-21(32)25(33)26(3,4)22(27)11-12-29(23,28)7/h19-24,31-32H,1,8-17H2,2-7H3/t19-,20+,21+,22-,23+,24-,27-,28+,29+,30+/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H](C(=O)C5(C)C)O)C)C)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Ilicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all