Caloxanthone B
PubChem CID: 102066908
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| Compound Synonyms | Caloxanthone B, 155233-17-3, FGA23317, AKOS040763030 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C3CCCC3CCC12 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | COccO)cccc6occc6=O))cO)ccc6CC)C)CO5)C))))))))))))CC=CC)C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2C3CCOC3CCC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,9-dihydroxy-10-methoxy-1,1,2-trimethyl-7-(3-methylbut-2-enyl)-2H-furo[2,3-c]xanthen-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H26O6 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2c3c(ccc12)OCC3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DNRJSJQWXWNVSH-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.375 |
| Logs | -3.798 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.701 |
| Synonyms | caloxanthone b |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cO, cOC, coc |
| Compound Name | Caloxanthone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 410.5 |
| 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 | -6.6650225333333335 |
| Inchi | InChI=1S/C24H26O6/c1-11(2)7-8-13-9-15(26)21(28-6)23-17(13)20(27)18-14(25)10-16-19(22(18)30-23)24(4,5)12(3)29-16/h7,9-10,12,25-26H,8H2,1-6H3 |
| Smiles | CC1C(C2=C(O1)C=C(C3=C2OC4=C(C3=O)C(=CC(=C4OC)O)CC=C(C)C)O)(C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Inophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all