methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
PubChem CID: 44575599
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL477755 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 845.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 7.3 |
| Molecular Formula | C31H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCXMNWRVOPYUAP-VMKFJFSKSA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -5.201 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.751 |
| Compound Name | methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.868968600000001 |
| Inchi | InChI=1S/C31H52O4/c1-21(2)22-13-20-30(7)25(28(22,5)18-15-26(32)35-9)12-11-23-24(14-19-29(23,30)6)31(8,34)17-10-16-27(3,4)33/h10,16,22-25,33-34H,1,11-15,17-20H2,2-9H3/b16-10+/t22-,23+,24-,25+,28-,29+,30+,31-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)OC)CC[C@H]3[C@]2(CC[C@@H]3[C@](C)(C/C=C/C(C)(C)O)O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Argentea (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Aglaia Australiensis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
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FOUND_INto/from Aglaia Dasyclada (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Aglaia Edulis (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Aglaia Elaeagnoidea (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Aglaia Elliptica (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Aglaia Elliptifolia (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Aglaia Forbesii (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Aglaia Formosana (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Aglaia Foveolata (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Aglaia Gigantea (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Aglaia Grandis (Plant) Rel Props:Reference: - 14. Outgoing r'ship
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FOUND_INto/from Aglaia Laxiflora (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Aglaia Leucophylla (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Aglaia Meridionalis (Plant) Rel Props:Reference: - 19. Outgoing r'ship
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FOUND_INto/from Aglaia Pyramidata (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Aglaia Roxburghiana (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Aglaia Rubiginosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Aglaia Spectabilis (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Aglaia Tomentosa (Plant) Rel Props:Reference: - 28. Outgoing r'ship
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FOUND_INto/from Lepisanthes Rubiginosa (Plant) Rel Props:Reference: - 33. Outgoing r'ship
FOUND_INto/from Millettia Rubiginosa (Plant) Rel Props:Reference: - 34. Outgoing r'ship
FOUND_INto/from Sterculia Rubiginosa (Plant) Rel Props:Reference: