6-methoxy-2-[[(2S)-5-methoxy-2-phenyl-3,4-dihydro-2H-chromen-7-yl]oxy]-7-methyl-2-phenyl-1,3-benzodioxepin-8-ol
PubChem CID: 23257577
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 75.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3CCC(CC4(C5CCCCC5)CCCC5CCCCC5C4)CC3C2)CC1 |
| Np Classifier Class | Flavans |
| Deep Smiles | COcccccc6CC[C@H]O6)cccccc6))))))))))))OCOC=CccO7)ccO)cc6OC)))C)))))))))cccccc6 |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CCC3CCC(OC4(C5CCCCC5)OCCC5CCCCC5O4)CC3O2)CC1 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 839.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 6-methoxy-2-[[(2S)-5-methoxy-2-phenyl-3,4-dihydro-2H-chromen-7-yl]oxy]-7-methyl-2-phenyl-1,3-benzodioxepin-8-ol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 7.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H30O7 |
| Scaffold Graph Node Bond Level | C1=Cc2ccccc2OC(Oc2ccc3c(c2)OC(c2ccccc2)CC3)(c2ccccc2)O1 |
| Inchi Key | DGMKKPXKWAAJMT-YCIOTGQKSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | dracooxepine |
| Esol Class | Poorly soluble |
| Functional Groups | cO, cOC, cOC1(c)OC=CccO1 |
| Compound Name | 6-methoxy-2-[[(2S)-5-methoxy-2-phenyl-3,4-dihydro-2H-chromen-7-yl]oxy]-7-methyl-2-phenyl-1,3-benzodioxepin-8-ol |
| Exact Mass | 538.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 538.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C33H30O7/c1-21-27(34)20-31-26(32(21)36-3)16-17-37-33(40-31,23-12-8-5-9-13-23)39-24-18-29(35-2)25-14-15-28(38-30(25)19-24)22-10-6-4-7-11-22/h4-13,16-20,28,34H,14-15H2,1-3H3/t28-,33?/m0/s1 |
| Smiles | CC1=C(C2=C(C=C1O)OC(OC=C2)(C3=CC=CC=C3)OC4=CC5=C(CC[C@H](O5)C6=CC=CC=C6)C(=C4)OC)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Daemonorops Draco (Plant) Rel Props:Reference:ISBN:9788185042145