Harunmadagacarin B
PubChem CID: 11329963
Connections displayed (default: 10).
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| Compound Synonyms | Harunmadagacarin B, 10,12,12-Tris(3,3-dimethylallyl)-6,7-dihydroxy-2,2,9- trimethyl-1H-pyrano[2,3-b]anthracen-5(12H)-one |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,7-dihydroxy-2,2,9-trimethyl-10,12,12-tris(3-methylbut-2-enyl)naphtho[2,3-g]chromen-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 10.0 |
| Molecular Formula | C35H42O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KFXIGAOBONVSQG-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.49 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.339 |
| Compound Name | Harunmadagacarin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 526.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.18678898974359 |
| Inchi | InChI=1S/C35H42O4/c1-20(2)10-11-24-23(7)18-28(36)29-26(24)19-27-30(32(29)38)31(37)25-14-15-34(8,9)39-33(25)35(27,16-12-21(3)4)17-13-22(5)6/h10,12-15,18-19,36,38H,11,16-17H2,1-9H3 |
| Smiles | CC1=CC(=C2C(=C1CC=C(C)C)C=C3C(=C2O)C(=O)C4=C(C3(CC=C(C)C)CC=C(C)C)OC(C=C4)(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Harungana Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients