Bismurrayafoline B
PubChem CID: 375145
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| Compound Synonyms | Bismurrayafoline B, DTXSID70327413, 2-[1-hydroxy-7-methoxy-3-methyl-8-(3-methylbut-2-enyl)-9H-carbazol-2-yl]-7-methoxy-3-methyl-8-(3-methylbut-2-enyl)-9H-carbazol-1-ol, 2-(1-hydroxy-7-methoxy-3-methyl-8-(3-methylbut-2-enyl)-9H-carbazol-2-yl)-7-methoxy-3-methyl-8-(3-methylbut-2-enyl)-9H-carbazol-1-ol, NSC654279, 89368-92-3, CHEMBL510968, DTXCID60278526, NSC-654279, NCI60_018843 |
|---|---|
| Topological Polar Surface Area | 90.5 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 971.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[1-hydroxy-7-methoxy-3-methyl-8-(3-methylbut-2-enyl)-9H-carbazol-2-yl]-7-methoxy-3-methyl-8-(3-methylbut-2-enyl)-9H-carbazol-1-ol |
| Prediction Hob | 0.0 |
| Xlogp | 10.3 |
| Molecular Formula | C38H40N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | STVAUJYOJBWBNS-UHFFFAOYSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -3.955 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.065 |
| Compound Name | Bismurrayafoline B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 588.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.299 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 588.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.948210327272728 |
| Inchi | InChI=1S/C38H40N2O4/c1-19(2)9-11-25-29(43-7)15-13-23-27-17-21(5)31(37(41)35(27)39-33(23)25)32-22(6)18-28-24-14-16-30(44-8)26(12-10-20(3)4)34(24)40-36(28)38(32)42/h9-10,13-18,39-42H,11-12H2,1-8H3 |
| Smiles | CC1=CC2=C(C(=C1C3=C(C4=C(C=C3C)C5=C(N4)C(=C(C=C5)OC)CC=C(C)C)O)O)NC6=C2C=CC(=C6CC=C(C)C)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Euchrestifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all