Dichrostachine R
PubChem CID: 46882098
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| Compound Synonyms | Dichrostachine R, 6-((E)-4-((3S,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)but-2-en-2-yl)-1,4-dihydroxy-5,6-dihydrobenzo(c)xanthen-7-one, 6-[(E)-4-[(3S,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-2-en-2-yl]-1,4-dihydroxy-5,6-dihydrobenzo[c]xanthen-7-one, CHEMBL1081669 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | 6-[(E)-4-[(3S,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-2-en-2-yl]-1,4-dihydroxy-5,6-dihydrobenzo[c]xanthen-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C35H40O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AHTDOSQUZMXRQZ-UWZDIDAWSA-N |
| Fcsp3 | 0.4571428571428571 |
| Logs | -4.343 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.431 |
| Compound Name | Dichrostachine R |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 540.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.807440000000002 |
| Inchi | InChI=1S/C35H40O5/c1-19(11-12-24-20(2)27(38)18-29-34(3,4)15-8-16-35(24,29)5)22-17-23-25(36)13-14-26(37)30(23)33-31(22)32(39)21-9-6-7-10-28(21)40-33/h6-7,9-11,13-14,22,24,27,29,36-38H,2,8,12,15-18H2,1,3-5H3/b19-11+/t22?,24?,27-,29?,35+/m0/s1 |
| Smiles | C/C(=C\CC1C(=C)[C@H](CC2[C@@]1(CCCC2(C)C)C)O)/C3CC4=C(C=CC(=C4C5=C3C(=O)C6=CC=CC=C6O5)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dichrostachys Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all