[(1R,2R,3R,4aR,4bR,7S,8R,10aS,10bR,12aR)-2,3,7-trihydroxy-1,1',1',4a,10a,10b-hexamethylspiro[3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysene-8,3'-cyclopentane]-1-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 76324770
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| Compound Synonyms | CHEMBL3104849 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1R,2R,3R,4aR,4bR,7S,8R,10aS,10bR,12aR)-2,3,7-trihydroxy-1,1',1',4a,10a,10b-hexamethylspiro[3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysene-8,3'-cyclopentane]-1-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C38H54O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QSFNJGZYMRKGFE-ACCOSBQHSA-N |
| Fcsp3 | 0.7105263157894737 |
| Logs | -4.108 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.353 |
| Compound Name | [(1R,2R,3R,4aR,4bR,7S,8R,10aS,10bR,12aR)-2,3,7-trihydroxy-1,1',1',4a,10a,10b-hexamethylspiro[3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysene-8,3'-cyclopentane]-1-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.387 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 622.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.823593266666668 |
| Inchi | InChI=1S/C38H54O7/c1-33(2)15-17-38(21-33)18-16-36(5)24(31(38)43)9-11-29-34(3)20-27(41)32(44)35(4,28(34)13-14-37(29,36)6)22-45-30(42)12-8-23-7-10-25(39)26(40)19-23/h7-10,12,19,27-29,31-32,39-41,43-44H,11,13-18,20-22H2,1-6H3/b12-8+/t27-,28-,29-,31-,32+,34+,35+,36-,37-,38-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@]5([C@@H]4O)CCC(C5)(C)C)C)(C[C@H]([C@@H]([C@@]3(C)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:npass_chem_all