Formosanatin A
PubChem CID: 636550
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| Compound Synonyms | Formosanatin A, 3H,7H-pyrano[2',3':6,7]benzofuro[2,3-b][1]benzopyran-7-one, 5,8,10-trihydroxy-9-(3-hydroxy-3-methylbutyl)-3,3-dimethyl-11-(3-methyl-2-butenyl)-, 5,7,20-trihydroxy-6-(3-hydroxy-3-methylbutyl)-17,17-dimethyl-8-(3-methylbut-2-enyl)-10,12,18-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(21),2(11),4,6,8,13,15,19-octaen-3-one, 5,7,5'-Trihydroxy-6-(3-hydroxy-3-methylbutyl)-8-(gamma,gamma-dimethylallyl)-[6'''',6''''-dimethylpyrano-(2'''',3'''':4',3')]-coumaronochromone, 5,8,10-Trihydroxy-9-(3-hydroxy-3-methyl-butyl)-3,3-dimethyl-11-(3-methyl-but-2-enyl)-3H-4,12,13-trioxa-dibenzo[a,h]fluoren-7-one, 5,8,10-trihydroxy-9-(3-hydroxy-3-methylbutyl)-3,3-dimethyl-11-(3-methylbut-2-en-1-yl)-3H,7H-chromeno[6',5':4,5]furo[2,3-b]chromen-7-one (non-preferred name), 3H,7H-pyrano(2',3':6,7)benzofuro(2,3-b)(1)benzopyran-7-one, 5,8,10-trihydroxy-9-(3-hydroxy-3-methylbutyl)-3,3-dimethyl-11-(3-methyl-2-butenyl)-, 5,7,20-trihydroxy-6-(3-hydroxy-3-methylbutyl)-17,17-dimethyl-8-(3-methylbut-2-enyl)-10,12,18-trioxapentacyclo(11.8.0.02,11.04,9.014,19)henicosa-1(21),2(11),4,6,8,13,15,19-octaen-3-one, 5,7,5'-Trihydroxy-6-(3-hydroxy-3-methylbutyl)-8-(gamma,gamma-dimethylallyl)-(6'''',6''''-dimethylpyrano-(2'''',3'''':4',3'))-coumaronochromone, 5,8,10-Trihydroxy-9-(3-hydroxy-3-methyl-butyl)-3,3-dimethyl-11-(3-methyl-but-2-enyl)-3H-4,12,13-trioxa-dibenzo(a,h)fluoren-7-one, 5,8,10-trihydroxy-9-(3-hydroxy-3-methylbutyl)-3,3-dimethyl-11-(3-methylbut-2-en-1-yl)-3H,7H-chromeno(6',5':4,5)furo(2,3-b)chromen-7-one (non-preferred name), CHEBI:229120, 474326-21-1 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 967.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7,20-trihydroxy-6-(3-hydroxy-3-methylbutyl)-17,17-dimethyl-8-(3-methylbut-2-enyl)-10,12,18-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(21),2(11),4,6,8,13,15,19-octaen-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C30H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GNZLRTYZJULUCG-UHFFFAOYSA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -2.697 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.122 |
| Compound Name | Formosanatin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 520.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.371536231578949 |
| Inchi | InChI=1S/C30H32O8/c1-14(2)7-8-16-22(32)15(9-11-29(3,4)35)23(33)21-24(34)20-18-13-19(31)26-17(10-12-30(5,6)38-26)25(18)36-28(20)37-27(16)21/h7,10,12-13,31-33,35H,8-9,11H2,1-6H3 |
| Smiles | CC(=CCC1=C2C(=C(C(=C1O)CCC(C)(C)O)O)C(=O)C3=C(O2)OC4=C5C=CC(OC5=C(C=C34)O)(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Formosana (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Alpinia Formosana (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Bletilla Formosana (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Calocedrus Macrolepis (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Euchresta Formosana (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Euchresta Horsfieldii (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Euchresta Japonica (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Euchresta Strigillosa (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Euphorbia Formosana (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Ficus Formosana (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Juniperus Formosana (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Liquidambar Formosana (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Michelia Compressa (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Phoebe Formosana (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Polypodiodes Formosana (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Rhamnus Formosana (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Spiraea Formosana (Plant) Rel Props:Reference: