Tecomaquinone I
PubChem CID: 3574508
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| Compound Synonyms | Tecomaquinone I, 23,23-Dimethyl-12-(2-methylprop-1-enyl)-13,22-dioxahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),4,6,8,15,17,19,21(26),24-decaene-3,10-dione, tecomaquinone, CHEMBL461909 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2C1CCC1C3CCCCC3C3CCCCC3C12 |
| Np Classifier Class | Bisnaphthalenes, Naphthoquinones |
| Deep Smiles | CC=CCOccC=C6C=O)cccccc6C%10=O)))))))))))cC=CCOc6cc%10cccc6))))))))C)C))))))))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Isochromanequinones |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2C1COC1C3CCCCC3C3OCCCC3C12 |
| Classyfire Subclass | Benzoisochromanequinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 980.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 23,23-dimethyl-12-(2-methylprop-1-enyl)-13,22-dioxahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),4,6,8,15,17,19,21(26),24-decaene-3,10-dione |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H24O4 |
| Scaffold Graph Node Bond Level | O=C1C2=C(C(=O)c3ccccc31)c1c3c(c4ccccc4c1OC2)OCC=C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VYNGZASNGVAOMT-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2 |
| Logs | -3.787 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.561 |
| Synonyms | tecomaquinone i |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, cC1=C(C)C(=O)ccC1=O, cC=CC, cOC |
| Compound Name | Tecomaquinone I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 448.5 |
| 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 |
| Esol | -7.004346894117649 |
| Inchi | InChI=1S/C30H24O4/c1-16(2)15-22-24-25(27(32)18-10-6-5-9-17(18)26(24)31)23-21-13-14-30(3,4)34-28(21)19-11-7-8-12-20(19)29(23)33-22/h5-15,22H,1-4H3 |
| Smiles | CC(=CC1C2=C(C3=C(O1)C4=CC=CC=C4C5=C3C=CC(O5)(C)C)C(=O)C6=CC=CC=C6C2=O)C |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Lippia Sidoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tabebuia Heterophylla (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Tectona Grandis (Plant) Rel Props:Reference:ISBN:9788172361150