(5aR,10bR)-1,3,8,10b-tetrahydroxy-2,7-bis(3-methylbut-2-enyl)-5aH-[1]benzofuro[2,3-b]chromen-11-one
PubChem CID: 101608758
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CC3CCCCC3C21 |
| Np Classifier Class | Coumaronochromones |
| Deep Smiles | CC=CCccO)cccc6O))C=O)[C@@][C@H]O6)Occ5cccc6CC=CC)C)))))O))))))))O))))))))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2OC3CCCCC3C21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 783.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5aR,10bR)-1,3,8,10b-tetrahydroxy-2,7-bis(3-methylbut-2-enyl)-5aH-[1]benzofuro[2,3-b]chromen-11-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H26O7 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2OC2Oc3ccccc3C12 |
| Inchi Key | PZMHPFDAYXPEDT-RPBOFIJWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | lupinol a |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO, cC(C)=O, cO, cO[C@H](C)Oc |
| Compound Name | (5aR,10bR)-1,3,8,10b-tetrahydroxy-2,7-bis(3-methylbut-2-enyl)-5aH-[1]benzofuro[2,3-b]chromen-11-one |
| Exact Mass | 438.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 438.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H26O7/c1-12(2)5-7-14-18(27)11-19-20(21(14)28)23(29)25(30)16-9-10-17(26)15(8-6-13(3)4)22(16)32-24(25)31-19/h5-6,9-11,24,26-28,30H,7-8H2,1-4H3/t24-,25+/m1/s1 |
| Smiles | CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@]2(C(=O)C4=C(O3)C=C(C(=C4O)CC=C(C)C)O)O)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Lupinus Albus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Lupinus Luteus (Plant) Rel Props:Reference:ISBN:9788172362461