Ananosic Acid B
PubChem CID: 44559519
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| Compound Synonyms | ANANOSIC ACID B, (Z,6R)-6-((3R,5R,9R,10R,14R,17R)-3-acetyloxy-4,4,10,14-tetramethyl-12-methylidene-2,3,5,6,9,11,13,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-2-methylhept-2-enoic acid, (Z,6R)-6-[(3R,5R,9R,10R,14R,17R)-3-acetyloxy-4,4,10,14-tetramethyl-12-methylidene-2,3,5,6,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid, CHEMBL481073 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 986.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (Z,6R)-6-[(3R,5R,9R,10R,14R,17R)-3-acetyloxy-4,4,10,14-tetramethyl-12-methylidene-2,3,5,6,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 7.5 |
| Molecular Formula | C32H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BBMSARKIPIKXRC-MSQCISNYSA-N |
| Fcsp3 | 0.75 |
| Logs | -5.535 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.304 |
| Compound Name | Ananosic Acid B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 496.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.201638400000002 |
| Inchi | InChI=1S/C32H48O4/c1-19(10-9-11-20(2)29(34)35)23-14-16-32(8)24-12-13-26-30(5,6)27(36-22(4)33)15-17-31(26,7)25(24)18-21(3)28(23)32/h11-12,19,23,25-28H,3,9-10,13-18H2,1-2,4-8H3,(H,34,35)/b20-11-/t19-,23-,25+,26+,27-,28?,31-,32+/m1/s1 |
| Smiles | C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2(C1C(=C)C[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Ananosma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Kadsura Angustifolia (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Kadsura Coccinea (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Kadsura Heteroclita (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Kadsura Interior (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Kadsura Japonica (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Kadsura Lancilimba (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Kadsura Longipedunculata (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Kadsura Peltigera (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Piper Kadsura (Plant) Rel Props:Reference: