(1S,2S,8aS)-1-[[(1R,4aR,8aS)-6-methoxy-8a-(7-methoxy-4-oxochromen-2-yl)-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]methyl]-1,5,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid
PubChem CID: 137641072
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| Compound Synonyms | CHEMBL4073702 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,8aS)-1-[[(1R,4aR,8aS)-6-methoxy-8a-(7-methoxy-4-oxochromen-2-yl)-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]methyl]-1,5,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C37H42O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZCVQEWWXGKOVQJ-ALGCGKHSSA-N |
| Fcsp3 | 0.5135135135135135 |
| Logs | -3.962 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.586 |
| Compound Name | (1S,2S,8aS)-1-[[(1R,4aR,8aS)-6-methoxy-8a-(7-methoxy-4-oxochromen-2-yl)-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]methyl]-1,5,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 614.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.481601444444447 |
| Inchi | InChI=1S/C37H42O8/c1-20-9-12-25-33(40)30(44-6)18-31(39)37(25,32-17-28(38)22-11-10-21(43-5)16-29(22)45-32)27(20)19-36(4)24-8-7-15-35(2,3)23(24)13-14-26(36)34(41)42/h9-11,13,16-18,24-27H,7-8,12,14-15,19H2,1-6H3,(H,41,42)/t24-,25+,26-,27-,36+,37+/m1/s1 |
| Smiles | CC1=CC[C@H]2C(=O)C(=CC(=O)[C@]2([C@@H]1C[C@]3([C@@H]4CCCC(C4=CC[C@@H]3C(=O)O)(C)C)C)C5=CC(=O)C6=C(O5)C=C(C=C6)OC)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mimosa Diplotricha (Plant) Rel Props:Source_db:cmaup_ingredients