3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-8-ol
PubChem CID: 71725435
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| Compound Synonyms | CHEMBL2385453 |
|---|---|
| Topological Polar Surface Area | 79.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1740.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P02769 |
| Iupac Name | 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-8-ol |
| Prediction Hob | 0.0 |
| Xlogp | 15.6 |
| Molecular Formula | C55H62N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NZEGHFVHVQKCHT-RSVUCGLWSA-N |
| Fcsp3 | 0.3454545454545454 |
| Logs | -7.834 |
| Rotatable Bond Count | 12.0 |
| Logd | 7.856 |
| Compound Name | 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-8-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 814.471 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 814.471 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 815.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -14.226198036065574 |
| Inchi | InChI=1S/C55H62N2O4/c1-32(2)14-12-16-34(5)22-26-54(9)28-24-39-49-41(30-36(7)52(39)60-54)38-18-21-45(59-11)48(51(38)57-49)47-44(58)20-19-43-46(47)42-31-37(8)53-40(50(42)56-43)25-29-55(10,61-53)27-23-35(6)17-13-15-33(3)4/h14-15,18-25,28-31,56-58H,12-13,16-17,26-27H2,1-11H3/b34-22+,35-23+ |
| Smiles | CC1=CC2=C(C3=C1OC(C=C3)(C)C/C=C(\C)/CCC=C(C)C)NC4=C2C=CC(=C4C5=C(C=CC6=C5C7=C(N6)C8=C(C(=C7)C)OC(C=C8)(C)C/C=C(\C)/CCC=C(C)C)O)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all