Butyraxanthone B
PubChem CID: 25073518
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| Compound Synonyms | BUTYRAXANTHONE B, 1141754-81-5, 5,8,9-trihydroxy-2,2-dimethyl-7,10-bis(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one, 5,8,9-trihydroxy-2,2-dimethyl-7,10-bis(3-methylbut-2-enyl)pyrano(3,2-b)xanthen-6-one, CHEMBL563210, FS-7911, 5,8,9-trihydroxy-2,2-dimethyl-7,10-bis(3-methylbut-2-en-1-yl)-1,11-dioxatetracen-6-one, 5,8,9-Trihydroxy-2,2-dimethyl-7,10-bis(3-methylbut-2-en-1-yl)-2H,6H-pyrano[3,2-b]xanthen-6-one |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 864.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,8,9-trihydroxy-2,2-dimethyl-7,10-bis(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C28H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RSIYYKNXUHFPPG-UHFFFAOYSA-N |
| Fcsp3 | 0.3214285714285714 |
| Logs | -2.575 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.723 |
| Compound Name | Butyraxanthone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 462.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.643566282352942 |
| Inchi | InChI=1S/C28H30O6/c1-14(2)7-9-17-21-26(32)22-20(13-19-16(23(22)29)11-12-28(5,6)34-19)33-27(21)18(10-8-15(3)4)25(31)24(17)30/h7-8,11-13,29-31H,9-10H2,1-6H3 |
| Smiles | CC(=CCC1=C2C(=C(C(=C1O)O)CC=C(C)C)OC3=CC4=C(C=CC(O4)(C)C)C(=C3C2=O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aesandra Butyracea (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Bassia Butyracea (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Diploknema Butyracea (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Pentadesma Butyracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all