Dichrostachine D
PubChem CID: 44557151
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| Compound Synonyms | Dichrostachine D, (4aR,8R,8aS)-8-(((1S,3S,4aS,7S,8aS)-1,3,7-trihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-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-[[(1S,3S,4aS,7S,8aS)-1,3,7-trihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-3-methoxy-7-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione, CHEMBL1077607 |
|---|---|
| Topological Polar Surface Area | 171.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | (4aR,8R,8aS)-8-[[(1S,3S,4aS,7S,8aS)-1,3,7-trihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-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 | 2.8 |
| Molecular Formula | C36H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CDTPKMBNMQFXRP-YODCKONBSA-N |
| Fcsp3 | 0.5277777777777778 |
| Logs | -2.697 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.76 |
| Compound Name | Dichrostachine D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 634.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.944745965217393 |
| Inchi | InChI=1S/C36H42O10/c1-17-7-8-21-32(43)27(45-6)13-29(42)36(21,30-12-25(41)31-24(40)9-19(37)10-26(31)46-30)22(17)16-35(44)18(2)23(39)11-28-33(3,4)14-20(38)15-34(28,35)5/h7,9-10,12-13,20-23,28,37-40,44H,2,8,11,14-16H2,1,3-6H3/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@]3(C(=C)[C@H](C[C@@H]4[C@@]3(C[C@H](CC4(C)C)O)C)O)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