Dichrostachine A
PubChem CID: 44557088
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Dichrostachine A, (4aR,8R,8aS)-8-(((1R,3S,4aR,5R,8aS)-3-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-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,4aR,5R,8aS)-3-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-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, CHEMBL1077840 |
|---|---|
| Topological Polar Surface Area | 151.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| 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,4aR,5R,8aS)-3-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-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 | 4.2 |
| Molecular Formula | C36H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DUHUEQDHHJOBJV-AOIUAGPTSA-N |
| Fcsp3 | 0.5277777777777778 |
| Logs | -2.472 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.843 |
| Compound Name | Dichrostachine A |
| 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 | -5.658827044444448 |
| Inchi | InChI=1S/C36H42O9/c1-18-7-8-21-33(43)28(44-5)16-30(42)36(21,31-15-26(41)32-25(40)11-20(38)12-27(32)45-31)22(18)13-23-19(2)24(39)14-29-34(3,17-37)9-6-10-35(23,29)4/h7,11-12,15-16,21-24,29,37-40H,2,6,8-10,13-14,17H2,1,3-5H3/t21-,22+,23-,24-,29-,34-,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(CCC[C@@]4(C)CO)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