Leonurusoleanolide D
PubChem CID: 70682768
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| Compound Synonyms | leonurusoleanolide D, ((1R,2R,3R,4aR,4bS,7S,8R,10aS,10bR,12aR)-3,7-dihydroxy-1-(hydroxymethyl)-1,1',1',4a,10b-pentamethylspiro(2,3,4,4b,5,7,9,10,10a,11,12,12a-dodecahydrochrysene-8,3'-cyclopentane)-2-yl) (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, (1S,2S,4AS,4BR,6ar,7R,8R,9R,10ar,10BR)-1,9-dihydroxy-7-(hydroxymethyl)-3',3',4a,4b,7,10a-hexamethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-tetradecahydro-1H-spiro(chrysene-2,1'-cyclopentane)-8-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid, (1S,2S,4AS,4BR,6ar,7R,8R,9R,10ar,10BR)-1,9-dihydroxy-7-(hydroxymethyl)-3',3',4a,4b,7,10a-hexamethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-tetradecahydro-1H-spiro[chrysene-2,1'-cyclopentane]-8-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid, [(1R,2R,3R,4aR,4bS,7S,8R,10aS,10bR,12aR)-3,7-dihydroxy-1-(hydroxymethyl)-1,1',1',4a,10b-pentamethylspiro[2,3,4,4b,5,7,9,10,10a,11,12,12a-dodecahydrochrysene-8,3'-cyclopentane]-2-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, CHEMBL2088297 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1R,2R,3R,4aR,4bS,7S,8R,10aS,10bR,12aR)-3,7-dihydroxy-1-(hydroxymethyl)-1,1',1',4a,10b-pentamethylspiro[2,3,4,4b,5,7,9,10,10a,11,12,12a-dodecahydrochrysene-8,3'-cyclopentane]-2-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C38H54O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MUHWBCWYHNOFPM-DXTUGGEESA-N |
| Fcsp3 | 0.7105263157894737 |
| Logs | -4.583 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.404 |
| Compound Name | Leonurusoleanolide D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.387 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 622.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.61899326666667 |
| Inchi | InChI=1S/C38H54O7/c1-34(2)17-18-38(21-34)16-13-25-24(32(38)43)9-11-29-35(25,3)15-14-30-36(29,4)20-27(41)33(37(30,5)22-39)45-31(42)12-8-23-7-10-26(40)28(19-23)44-6/h7-10,12,19,25,27,29-30,32-33,39-41,43H,11,13-18,20-22H2,1-6H3/b12-8-/t25-,27-,29+,30-,32-,33+,35+,36-,37+,38-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@H]2CC[C@@]5([C@@H]4O)CCC(C5)(C)C)(C[C@H]([C@@H]([C@@]3(C)CO)OC(=O)/C=C\C6=CC(=C(C=C6)O)OC)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Japonicus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Humulus Japonicus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Isodon Japonicus (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Leonotis Leonurus (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Leonurus Cardiaca (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Leonurus Glaucescens (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Leonurus Persicus (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Leonurus Sibiricus (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Ligustrum Japonicus (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Lotus Japonicus (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Mallotus Japonicus (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Ophiopogon Japonicus (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Orostachys Japonicus (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Panax Japonicus (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Panax Pseudo (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Ranunculus Japonicus (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Rumex Japonicus (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Styrax Japonicus (Plant) Rel Props:Reference: