Dichrostachine O
PubChem CID: 44557417
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| Compound Synonyms | Dichrostachine O, 2-((4R,4aS,8aR)-4-(((1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl)-8-hydroxy-7-methoxy-3-methyl-5-oxo-1,4,8,8a-tetrahydronaphthalen-4a-yl)-5,7-dihydroxychromen-4-one, 2-[(4R,4aS,8aR)-4-[[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-8-hydroxy-7-methoxy-3-methyl-5-oxo-1,4,8,8a-tetrahydronaphthalen-4a-yl]-5,7-dihydroxychromen-4-one, CHEMBL1077627 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2-[(4R,4aS,8aR)-4-[[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-8-hydroxy-7-methoxy-3-methyl-5-oxo-1,4,8,8a-tetrahydronaphthalen-4a-yl]-5,7-dihydroxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C36H44O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LVNKBVBEDBVHKZ-NINURHNOSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.664 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.879 |
| Compound Name | Dichrostachine O |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 604.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 604.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 604.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.189969818181821 |
| Inchi | InChI=1S/C36H44O8/c1-18-8-9-21-33(42)28(43-6)17-30(41)36(21,31-16-26(40)32-25(39)12-20(37)13-27(32)44-31)22(18)14-23-19(2)24(38)15-29-34(3,4)10-7-11-35(23,29)5/h8,12-13,16-17,21-24,29,33,37-39,42H,2,7,9-11,14-15H2,1,3-6H3/t21-,22+,23-,24-,29-,33?,35+,36-/m0/s1 |
| Smiles | CC1=CC[C@H]2C(C(=CC(=O)[C@]2([C@@H]1C[C@H]3C(=C)[C@H](C[C@@H]4[C@@]3(CCCC4(C)C)C)O)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)OC)O |
| 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