Dichrostachine B
PubChem CID: 44557089
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| Compound Synonyms | Dichrostachine B, (4aR,8R,8aS)-8-(((1R,3S,4aS,7S,8aS)-3,7-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl)-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-3-methoxy-7-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione, (4aR,8R,8aS)-8-[[(1R,3S,4aS,7S,8aS)-3,7-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-3-methoxy-7-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione, CHEMBL1077605 |
|---|---|
| Topological Polar Surface Area | 151.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | (4aR,8R,8aS)-8-[[(1R,3S,4aS,7S,8aS)-3,7-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-3-methoxy-7-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C36H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DYFMUBBDBHDXDV-QUUXZHRUSA-N |
| Fcsp3 | 0.5277777777777778 |
| Logs | -2.746 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.962 |
| Compound Name | Dichrostachine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 618.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 618.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.649227044444447 |
| Inchi | InChI=1S/C36H42O9/c1-17-7-8-21-33(43)28(44-6)14-30(42)36(21,31-13-26(41)32-25(40)9-19(37)10-27(32)45-31)22(17)11-23-18(2)24(39)12-29-34(3,4)15-20(38)16-35(23,29)5/h7,9-10,13-14,20-24,29,37-40H,2,8,11-12,15-16H2,1,3-6H3/t20-,21-,22+,23-,24-,29-,35+,36-/m0/s1 |
| Smiles | CC1=CC[C@H]2C(=O)C(=CC(=O)[C@]2([C@@H]1C[C@H]3C(=C)[C@H](C[C@@H]4[C@@]3(C[C@H](CC4(C)C)O)C)O)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dichrostachys Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all