Seco-Coccinic Acid B
PubChem CID: 44585544
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| Compound Synonyms | SECO-COCCINIC ACID B, 3-((3R,3AR,5as,6S,7S,9BR)-3a,6,9b-trimethyl-3-((2R)-6-methyl-4-oxohept-5-en-2-yl)-7-(prop-1-en-2-yl)-1H,2H,3H,3ah,4H,5H,5ah,6H,7H,8H,9BH-cyclopenta(a)naphthalen-6-yl)propanoate, 3-[(3R,3AR,5as,6S,7S,9BR)-3a,6,9b-trimethyl-3-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-7-(prop-1-en-2-yl)-1H,2H,3H,3ah,4H,5H,5ah,6H,7H,8H,9BH-cyclopenta[a]naphthalen-6-yl]propanoate, CHEMBL520556 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 875.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 3-[(3R,3aR,5aR,6S,7S,9bR)-3a,6,9b-trimethyl-3-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 7.9 |
| Molecular Formula | C30H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KYVIMLZITXJGDJ-IYCLCXJYSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.994 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.971 |
| Compound Name | Seco-Coccinic Acid B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 454.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.089209 |
| Inchi | InChI=1S/C30H46O3/c1-19(2)17-22(31)18-21(5)24-11-15-30(8)26-10-9-23(20(3)4)28(6,14-13-27(32)33)25(26)12-16-29(24,30)7/h10,17,21,23-25H,3,9,11-16,18H2,1-2,4-8H3,(H,32,33)/t21-,23+,24-,25+,28+,29-,30+/m1/s1 |
| Smiles | C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Canna Coccinea (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Colquhounia Coccinea (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Dahlia Coccinea (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Emilia Coccinea (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Ipomoea Coccinea (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Ixora Coccinea (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Kadsura Ananosma (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Kadsura Angustifolia (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Kadsura Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Kadsura Heteroclita (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Kadsura Interior (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Kadsura Japonica (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Kadsura Lancilimba (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Kadsura Longipedunculata (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Kadsura Peltigera (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Passiflora Coccinea (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Piper Kadsura (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Pyracantha Coccinea (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Rhodiola Coccinea (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Salvia Coccinea (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Thunbergia Coccinea (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Wrightia Coccinea (Plant) Rel Props:Reference: