Dichrostachine E
PubChem CID: 44557152
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| Compound Synonyms | Dichrostachine E, (1R,4aR,5R,7S,8aR)-5-(((1R,4aR,8aS)-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl)methyl)-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid, (1R,4aR,5R,7S,8aR)-5-[[(1R,4aR,8aS)-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]methyl]-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid, CHEMBL1077608 |
|---|---|
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1R,4aR,5R,7S,8aR)-5-[[(1R,4aR,8aS)-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]methyl]-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C36H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IFXOMNGVRBQEDH-SYSMSXLOSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.079 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.019 |
| Compound Name | Dichrostachine E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 632.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 632.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.691546765217394 |
| Inchi | InChI=1S/C36H40O10/c1-17-7-8-20-32(42)27(45-5)16-29(41)36(20,30-15-25(40)31-24(39)11-19(37)12-26(31)46-30)21(17)13-22-18(2)23(38)14-28-34(22,3)9-6-10-35(28,4)33(43)44/h7,11-12,15-16,20-23,28,37-39H,2,6,8-10,13-14H2,1,3-5H3,(H,43,44)/t20-,21+,22-,23-,28+,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)C(=O)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:npass_chem_all