2,2-Dimethyl-4-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]-3,4-dihydrobenzo[g]chromene-5,10-dione
PubChem CID: 90477042
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| Compound Synonyms | 89355-03-3, 4-[1,4-Dihydro-3-(3-methyl-2-butenyl)-1,4-dioxonaphthalen-2-yl]-3,4-dihydro-2,2-dimethyl-2H-naphtho[2,3-b]pyran-5,10-dione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC3C(C)C4CCCCC4C(C)C32)C(C)C2CCCCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | CC=CCC=CC=O)ccC6=O))cccc6)))))))CCCC)C)OC=C6C=O)ccC6=O))cccc6)))))))))))))))))C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC(C2CCOC3C(O)C4CCCCC4C(O)C23)C(O)C2CCCCC12 |
| Classyfire Subclass | Quinone and hydroquinone lipids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2-dimethyl-4-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]-3,4-dihydrobenzo[g]chromene-5,10-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H26O5 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCOC3=C2C(=O)c2ccccc2C3=O)C(=O)c2ccccc21 |
| Inchi Key | HOGXOGYCNBKLNH-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | tecomaquinone ii |
| Esol Class | Poorly soluble |
| Functional Groups | CC1=C(C)C(=O)ccC1=O, CC=C(C)C, COC1=C(C)C(=O)ccC1=O |
| Compound Name | 2,2-Dimethyl-4-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]-3,4-dihydrobenzo[g]chromene-5,10-dione |
| Exact Mass | 466.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 466.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H26O5/c1-16(2)13-14-21-23(26(32)18-10-6-5-9-17(18)25(21)31)22-15-30(3,4)35-29-24(22)27(33)19-11-7-8-12-20(19)28(29)34/h5-13,22H,14-15H2,1-4H3 |
| Smiles | CC(=CCC1=C(C(=O)C2=CC=CC=C2C1=O)C3CC(OC4=C3C(=O)C5=CC=CC=C5C4=O)(C)C)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Tabebuia Heterophylla (Plant) Rel Props:Reference:ISBN:9788185042114