Calycopterone
PubChem CID: 10100323
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Calycopterone, CHEMBL34316, (1R,5S,7R,13S,20R)-11-hydroxy-5,10,13,14,15-pentamethoxy-7,20-diphenyl-2,8,21-trioxapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-3,9,11,14,17-pentaen-16-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 111.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C3CCC4CC(C5CCCCC5)CCC4C3CC23CC(C2CCCCC2)CCC13 |
| Np Classifier Class | Flavandiols (Leucoanthocyanidins) |
| Deep Smiles | CO[C@H]C[C@@H]Occ6cO[C@@][C@@]c5cc9OC)))O)))OC))C=CC=O)C6=CC[C@@H]O%10)cccccc6)))))))))))OC)))OC))))))))))cccccc6 |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CCC2C3CCC4OC(C5CCCCC5)CCC4C3OC23OC(C2CCCCC2)CCC13 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,5S,7R,13S,20R)-11-hydroxy-5,10,13,14,15-pentamethoxy-7,20-diphenyl-2,8,21-trioxapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-3,9,11,14,17-pentaen-16-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H34O10 |
| Scaffold Graph Node Bond Level | O=C1C=CC2c3ccc4c(c3OC23OC(c2ccccc2)CC=C13)CCC(c1ccccc1)O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CRTQTCGLSVSTRI-ZXTJMZMPSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3428571428571428 |
| Logs | -4.477 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.385 |
| Synonyms | calycopterone |
| Esol Class | Moderately soluble |
| Functional Groups | COC, cO, cOC, cO[C@@]12CC(OC)=C(OC)C(=O)C1=CCCO2 |
| Compound Name | Calycopterone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 614.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.859911400000002 |
| Inchi | InChI=1S/C35H34O10/c1-38-24-18-23(20-14-10-7-11-15-20)43-30-25(24)29-26(28(37)31(30)39-2)34(42-5)33(41-4)32(40-3)27(36)21-16-17-22(44-35(21,34)45-29)19-12-8-6-9-13-19/h6-16,22-24,37H,17-18H2,1-5H3/t22-,23-,24+,34+,35-/m1/s1 |
| Smiles | CO[C@H]1C[C@@H](OC2=C(C(=C3C(=C12)O[C@@]45[C@]3(C(=C(C(=O)C4=CC[C@@H](O5)C6=CC=CC=C6)OC)OC)OC)O)OC)C7=CC=CC=C7 |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Calycopteris Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Getonia Floribunda (Plant) Rel Props:Reference:ISBN:9788185042145