Dichrostachine P
PubChem CID: 44557354
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| Compound Synonyms | Dichrostachine P, 2-((4R,4aR,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-3-methyl-7-oxo-1,4,8,8a-tetrahydronaphthalen-4a-yl)-5,7-dihydroxychromen-4-one, 2-[(4R,4aR,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-3-methyl-7-oxo-1,4,8,8a-tetrahydronaphthalen-4a-yl]-5,7-dihydroxychromen-4-one, CHEMBL1077628 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2-[(4R,4aR,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-3-methyl-7-oxo-1,4,8,8a-tetrahydronaphthalen-4a-yl]-5,7-dihydroxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C35H42O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNBNXABSIDFNHX-BQAJGYTOSA-N |
| Fcsp3 | 0.5428571428571428 |
| Logs | -3.888 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.415 |
| Compound Name | Dichrostachine P |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 574.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.58811727619048 |
| Inchi | InChI=1S/C35H42O7/c1-18-7-8-21-32(41)24(37)9-12-35(21,30-17-27(40)31-26(39)13-20(36)14-28(31)42-30)22(18)15-23-19(2)25(38)16-29-33(3,4)10-6-11-34(23,29)5/h7,9,12-14,17,21-23,25,29,32,36,38-39,41H,2,6,8,10-11,15-16H2,1,3-5H3/t21-,22+,23-,25-,29-,32?,34+,35-/m0/s1 |
| Smiles | CC1=CC[C@H]2C(C(=O)C=C[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)O |
| Nring | 9.0 |
| 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