Millettin
PubChem CID: 157189
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| Compound Synonyms | Millettin, 78338-36-0, 2H,6H-Benzofuro(2,3-b)pyrano(3,2-g)(1)benzopyran-6-one,5,9-dihydroxy-2,2-dimethyl-13-(3-methyl-2-butenyl)-, SCHEMBL9466678, CHEMBL4549847, DTXSID50229007, LMPK12160010, 5,9-dihydroxy-2,2-dimethyl-13-(3-methyl-2-butenyl)-2h,6h-benzofuro[2,3-b]pyrano[3,2-g][1]benzopyran-6-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CC3CCCCC3CC2CC2CC3CCCCC3C21 |
| Np Classifier Class | Coumaronochromones |
| Deep Smiles | CC=CCccOCC)C)C=Cc6ccc%10ococcc5c9=O)))cccc6)O)))))))))))O)))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CC3CCCOC3CC2OC2OC3CCCCC3C21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 783.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,21-dihydroxy-17,17-dimethyl-14-(3-methylbut-2-enyl)-10,12,16-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),3(11),4(9),5,7,14,18,20-octaen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H22O6 |
| Scaffold Graph Node Bond Level | O=c1c2cc3c(cc2oc2oc4ccccc4c12)OCC=C3 |
| Inchi Key | ZRHZEZGNBCGSBJ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | millettin |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Millettin |
| Exact Mass | 418.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 418.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H22O6/c1-12(2)5-7-16-22-15(9-10-25(3,4)31-22)20(27)19-21(28)18-14-8-6-13(26)11-17(14)29-24(18)30-23(16)19/h5-6,8-11,26-27H,7H2,1-4H3 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)C5=C(O4)C=C(C=C5)O)O)C=CC(O2)(C)C)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 Millettia Auriculata (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Millettia Brandisiana (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Millettia Conraui (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Millettia Erythrocalyx (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Millettia Extensa (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Millettia Ferruginea (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Millettia Ichthyochtona (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Millettia Laurentii (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Millettia Nitida (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Millettia Pachycarpa (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Millettia Peguensis (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Millettia Piscidia (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Millettia Racemosa (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Millettia Reticulata (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Millettia Rubiginosa (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Millettia Stuhlmannii (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Millettia Zechiana (Plant) Rel Props:Reference: