(5aS,10bR)-1,3,8-trihydroxy-10b-methoxy-2-(3-methylbut-2-enyl)-5aH-[1]benzofuro[2,3-b]chromen-11-one
PubChem CID: 101609099
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CC3CCCCC3C21 |
| Np Classifier Class | Coumaronochromones |
| Deep Smiles | CO[C@][C@H]OccC6=O))cO)ccc6)O))CC=CC)C)))))))))Occ5cccc6)O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2OC3CCCCC3C21 |
| Classyfire Subclass | Coumaronochromones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 645.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5aS,10bR)-1,3,8-trihydroxy-10b-methoxy-2-(3-methylbut-2-enyl)-5aH-[1]benzofuro[2,3-b]chromen-11-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H20O7 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2OC2Oc3ccccc3C12 |
| Inchi Key | QCGOUNPNJCPCKS-SFTDATJTSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | lupinol b |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, COC, cC(C)=O, cO, cO[C@H](C)Oc |
| Compound Name | (5aS,10bR)-1,3,8-trihydroxy-10b-methoxy-2-(3-methylbut-2-enyl)-5aH-[1]benzofuro[2,3-b]chromen-11-one |
| Exact Mass | 384.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 384.4 |
| 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/C21H20O7/c1-10(2)4-6-12-14(23)9-16-17(18(12)24)19(25)21(26-3)13-7-5-11(22)8-15(13)27-20(21)28-16/h4-5,7-9,20,22-24H,6H2,1-3H3/t20-,21-/m0/s1 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)O[C@H]3[C@@](C2=O)(C4=C(O3)C=C(C=C4)O)OC)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:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Lupinus Luteus (Plant) Rel Props:Reference:ISBN:9788172362461