1,17:2,6-Dimethano-8H-naphtho[1,2-f]furo[3,4-b:2,3-c']bisoxocin-4,8,11,19(1H,8aH)-tetrone, 2,3,6,6a,9,10,10a,10b,14,16,16a,17-dodecahydro-8a,16,17-trihydroxy-2,3,6a,10b-tetramethyl-, (1S,2S,3S,6R,6aS,8aR,10aS,10bR,16R,16aS,17R,18aR)-
PubChem CID: 44577489
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| Compound Synonyms | Physalin O, 120849-18-5, 1,17:2,6-Dimethano-8H-naphtho[1,2-f]furo[3,4-b:2,3-c']bisoxocin-4,8,11,19(1H,8aH)-tetrone, 2,3,6,6a,9,10,10a,10b,14,16,16a,17-dodecahydro-8a,16,17-trihydroxy-2,3,6a,10b-tetramethyl-, (1S,2S,3S,6R,6aS,8aR,10aS,10bR,16R,16aS,17R,18aR)-, CHEMBL492224, DTXSID601318402, BDBM50437345, HY-N10023, AKOS040762191, CS-0253696, (1S,2S,3R,5R,6S,7R,14R,15S,18R,21S,22R,25S)-5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2S,3R,5R,6S,7R,14R,15S,18R,21S,22R,25S)-5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C28H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QFAOFAWTSOFSQA-HRLARMCRSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.383 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.724 |
| Compound Name | 1,17:2,6-Dimethano-8H-naphtho[1,2-f]furo[3,4-b:2,3-c']bisoxocin-4,8,11,19(1H,8aH)-tetrone, 2,3,6,6a,9,10,10a,10b,14,16,16a,17-dodecahydro-8a,16,17-trihydroxy-2,3,6a,10b-tetramethyl-, (1S,2S,3S,6R,6aS,8aR,10aS,10bR,16R,16aS,17R,18aR)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 528.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.072934800000002 |
| Inchi | InChI=1S/C28H32O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5,7,10,12,14-15,17-19,29,34-35H,6,8-9,11H2,1-4H3/t12-,14+,15-,17-,18+,19+,23-,24+,25+,26+,27-,28+/m1/s1 |
| Smiles | C[C@@H]1C(=O)O[C@@H]2C[C@]1([C@@H]3C(=O)[C@]4([C@H]5[C@H](CC[C@]6([C@]3([C@]2(OC6=O)C)O4)O)[C@@]7(C(=C[C@H]5O)CC=CC7=O)C)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Alkekengi (Plant) Rel Props:Source_db:cmaup_ingredients