8,9-Dihydro-6,12,13-trihydroxy-3,3-dimethyl-5-(3-methyl-2-buten-1-yl)-9-(1-methylethylidene)-3H,7H-pyrano(2',3':7,8)(1)benzopyrano(3,2-d)(1)benzoxepin-7-one
PubChem CID: 71437947
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| Compound Synonyms | Isocycloheterophyllin, 49794-94-7, 8,9-Dihydro-6,12,13-trihydroxy-3,3-dimethyl-5-(3-methyl-2-buten-1-yl)-9-(1-methylethylidene)-3H,7H-pyrano[2',3':7,8][1]benzopyrano[3,2-d][1]benzoxepin-7-one, 8,9-Dihydro-6,12,13-trihydroxy-3,3-dimethyl-5-(3-methyl-2-buten-1-yl)-9-(1-methylethylidene)-3H,7H-pyrano(2',3':7,8)(1)benzopyrano(3,2-d)(1)benzoxepin-7-one, ALL6767AYE, CHEBI:175843, DTXSID501099891, 11,20,21-trihydroxy-7,7-dimethyl-10-(3-methylbut-2-enyl)-16-propan-2-ylidene-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3,5,9,11,18,20,22-octaen-13-one, 3H,7H-Pyrano[2',3':7,8][1]benzopyrano[3,2-d][1]benzoxepin-7-one, 8,9-dihydro-6,12,13-trihydroxy-3,3-dimethyl-5-(3-methyl-2-buten-1-yl)-9-(1-methylethylidene)-, 3H,7H-Pyrano[2',3':7,8][1]benzopyrano[3,2-d][1]benzoxepin-7-one, 8,9-dihydro-6,12,13-trihydroxy-3,3-dimethyl-5-(3-methyl-2-butenyl)-9-(1-methylethylidene)-, 8,9-Dihydro-6,12,13-trihydroxy-3,3-dimethyl-5-(3-methyl-2-buten-1-yl)-9-(1-methylethylidene)-3H,7H-pyrano[2a(2),3a(2):7,8][1]benzopyrano[3,2-d][1]benzoxepin-7-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CC3C4CCCCC4CCC3C(C)C2C1 |
| Np Classifier Class | Flavones |
| Deep Smiles | CC=CCccOCC)C)C=Cc6ccc%10O))c=O)cc-cccO)ccc6OC=CC)C))C%11)))))O)))))o6)))))))))))))))C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | CC1CC2C(O)C3CCC4OCCCC4C3OC2C2CCCCC2O1 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11,20,21-trihydroxy-7,7-dimethyl-10-(3-methylbut-2-enyl)-16-propan-2-ylidene-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3,5,9,11,18,20,22-octaen-13-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H30O7 |
| Scaffold Graph Node Bond Level | C=C1Cc2c(oc3c4c(ccc3c2=O)OCC=C4)-c2ccccc2O1 |
| Inchi Key | PNKNNRLOQYRSCW-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | isocycloheterophyllin |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cC=CC, cO, cOC, cOC(C)=C(C)C, coc |
| Compound Name | 8,9-Dihydro-6,12,13-trihydroxy-3,3-dimethyl-5-(3-methyl-2-buten-1-yl)-9-(1-methylethylidene)-3H,7H-pyrano(2',3':7,8)(1)benzopyrano(3,2-d)(1)benzoxepin-7-one |
| Exact Mass | 502.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 502.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H30O7/c1-14(2)7-8-16-25(33)24-26(34)19-12-22(15(3)4)35-23-13-21(32)20(31)11-18(23)27(19)36-29(24)17-9-10-30(5,6)37-28(16)17/h7,9-11,13,31-33H,8,12H2,1-6H3 |
| Smiles | CC(=CCC1=C2C(=C3C(=C1O)C(=O)C4=C(O3)C5=CC(=C(C=C5OC(=C(C)C)C4)O)O)C=CC(O2)(C)C)C |
| 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 Artocarpus Heterophyllus (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172363130