Heterophylol
PubChem CID: 15227962
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| Compound Synonyms | Heterophylol, CHEBI:176014, DTXSID301107820, 152841-81-1, 6a,7,12,12a-Tetrahydro-9,11-dimethoxy-6,6-dimethyl-8-(3-methyl-2-buten-1-yl)-6H-benzo[b]naphtho[2,3-d]pyran-3-ol, 6a,7,12,12a-Tetrahydro-9,11-dimethoxy-6,6-dimethyl-8-(3-methyl-2-butenyl)-6H-benzo[b]naphtho[2,3-D]pyran-3-ol, 9CI, 9,11-dimethoxy-6,6-dimethyl-8-(3-methylbut-2-enyl)-6a,7,12,12a-tetrahydronaphtho[2,3-c]chromen-3-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4CCCCC43)CC2C1 |
| Np Classifier Class | Cannabinoids, Monomeric stilbenes |
| Deep Smiles | COcccOC))ccc6CCcccccc6OCC%10C%14))C)C)))))O)))))))))CC=CC)C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Naphthopyrans |
| Description | Constituent of the root bark of Artocarpus heterophyllus (jackfruit). Heterophylol is found in fruits. |
| Scaffold Graph Node Level | C1CCC2CC3C(COC4CCCCC43)CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 625.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9,11-dimethoxy-6,6-dimethyl-8-(3-methylbut-2-enyl)-6a,7,12,12a-tetrahydronaphtho[2,3-c]chromen-3-ol |
| Class | Naphthopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.1 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H32O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1COc3ccccc3C1C2 |
| Inchi Key | VDNFSSVVXBUKRX-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | 6a,7,12,12a-Tetrahydro-9,11-dimethoxy-6,6-dimethyl-8-(3-methyl-2-butenyl)-6H-benzo[b]naphtho[2,3-d]pyran-3-ol, 9CI, 6a,7,12,12a-tetrahydro-9,11-Dimethoxy-6,6-dimethyl-8-(3-methyl-2-butenyl)-6H-benzo[b]naphtho[2,3-D]pyran-3-ol, 9ci, heterophylol |
| Substituent Name | Naphthopyran, 2,2-dimethyl-1-benzopyran, 1-benzopyran, Tetralin, Naphthalene, Benzopyran, Chromane, Anisole, Alkyl aryl ether, Benzenoid, Pyran, Oxacycle, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, cO, cOC |
| Compound Name | Heterophylol |
| Kingdom | Organic compounds |
| Exact Mass | 408.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 408.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H32O4/c1-15(2)7-9-17-19-13-22-20(12-21(19)24(29-6)14-23(17)28-5)18-10-8-16(27)11-25(18)30-26(22,3)4/h7-8,10-11,14,20,22,27H,9,12-13H2,1-6H3 |
| Smiles | CC(=CCC1=C(C=C(C2=C1CC3C(C2)C4=C(C=C(C=C4)O)OC3(C)C)OC)OC)C |
| Np Classifier Biosynthetic Pathway | Polyketides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Naphthopyrans |
| Np Classifier Superclass | Meroterpenoids, Stilbenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145