Sandorinic Acid A
PubChem CID: 10323147
Connections displayed (default: 10).
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| Compound Synonyms | SANDORINIC ACID A, (2R,4aS,6aR,8aR,12aS,14R,14aS,14bS)-14,14b-dihydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-10-oxo-1,3,4,5,6,7,8,8a,11,12,13,14-dodecahydropicene-2-carboxylic acid, Sandate a, Sandic acid a, CHEMBL464226, 369647-34-7 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,4aS,6aR,8aR,12aS,14R,14aS,14bS)-14,14b-dihydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-10-oxo-1,3,4,5,6,7,8,8a,11,12,13,14-dodecahydropicene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C30H46O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PLEQWDWYBBEGIT-ZTSHXWEVSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.142 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.312 |
| Compound Name | Sandorinic Acid A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 486.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.494196600000002 |
| Inchi | InChI=1S/C30H46O5/c1-24(2)20-9-8-18-19(27(20,5)11-10-21(24)31)16-22(32)29(7)28(18,6)15-14-26(4)13-12-25(3,23(33)34)17-30(26,29)35/h20,22,32,35H,8-17H2,1-7H3,(H,33,34)/t20-,22+,25+,26+,27+,28+,29+,30-/m0/s1 |
| Smiles | C[C@]12CC[C@@](C[C@]1([C@@]3([C@@H](CC4=C([C@]3(CC2)C)CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)O)(C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abutilon Indicum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Arthrocnemum Indicum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Bryodesma Indicum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Canarium Indicum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Cerastium Indicum (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Chrysanthellum Indicum (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Claoxylon Indicum (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Clerodendron Indicum (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Clerodendrum Indicum (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Combretum Indicum (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Distemon Indicum (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Gnaphalium Indicum (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Gossypium Indicum (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Heliophylum Indicum (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Heliotropium Indicum (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Limeum Indicum (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Limnanthemum Indicum (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Melanthium Indicum (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Melilotus Indicus (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Nasturtium Indicum (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Nerium Indicum (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Nymphoides Indicum (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Oroxylum Indicum (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Pentanema Indicum (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Phyllocephalum Indicum (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Poeciloneuron Indicum (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Sandoricum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Sandoricum Koetjape (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Sapium Indicum (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Reference: - 32. Outgoing r'ship
FOUND_INto/from Seseli Indicum (Plant) Rel Props:Reference: - 33. Outgoing r'ship
FOUND_INto/from Solanum Indicum (Plant) Rel Props:Reference: - 34. Outgoing r'ship
FOUND_INto/from Tiaridium Indicum (Plant) Rel Props:Reference: - 35. Outgoing r'ship
FOUND_INto/from Trichodesma Indicum (Plant) Rel Props:Reference: - 36. Outgoing r'ship
FOUND_INto/from Xanthium Indicum (Plant) Rel Props:Reference: