Calactin
PubChem CID: 441849
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| Compound Synonyms | Calactin, Pecilocerin B, Poekilocerin B, Pekilocerin B, Pokilocerin B, 20304-47-6, UNII-6299V7SZXG, 6299V7SZXG, HSDB 3467, (1S,3R,5S,7R,9R,10S,12R,14R,15S,18R,19R,22S,23R)-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde, CHEBI:3299, DTXSID80174192, Card-20(22)-enolide, 3-((4,6-dideoxy-beta-D-erythro-hexopyranos-2-ulos-1-yl)oxy)-2,14-dihydroxy-19-oxo-, (2alpha,3beta,5alpha)-, CARD-20(22)-ENOLIDE, 14-HYDROXY-19-OXO-2,3-(((2S,3S,4R,6R)-TETRAHYDRO-3,4-DIHYDROXY-6-METHYL-2H-PYRAN-3,2-DIYL)BIS(OXY))-, (2.ALPHA.,3.BETA.,5.ALPHA.)-, (1S,3R,5S,7R,9R,10S,12R,14R,15S,18R,19R,22S,23R)-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo(12.11.0.03,12.05,10.015,23.018,22)pentacosane-14-carbaldehyde, CHEMBL502127, DTXCID6096683, SCHEMBL24394828, NS00094797, C08854, Q27106014, CARD-20(22)-ENOLIDE, 14-HYDROXY-19-OXO-2,3-(((2S,3S,4R,6R)-TETRAHYDRO-3,4-DIHYDROXY-6-METHYL-2H-PYRAN-3,2-DIYL)BIS(OXY))-, (2ALPHA,3BETA,5ALPHA)-, CARD-20(22)-ENOLIDE, 3-((4,6-DIDEOXY-BETA-D-ERYTHRO-HEXOPYRANOS-2-ULOS-1-YL)OXY)-2, 14-DIHYDROXY-19-OXO-, (2ALPHA,3BETA,5ALPHA)-, Card20(22)enolide, 3((4,6dideoxybetaDerythrohexopyranos2ulos1yl)oxy)2,14dihydroxy19oxo, (2alpha,3beta,5alpha) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CC5CC6CCCCC6CC5CC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | O=C[C@]C[C@H]O[C@@]O)[C@H]O)C[C@H]O[C@H]6O[C@@H]%10C[C@@H]%14CC[C@@H][C@@H]%18CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))))))C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CC5OC6CCCOC6OC5CC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1S,3R,5S,7R,9R,10S,12R,14R,15S,18R,19R,22S,23R)-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H40O9 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CC5OC6CCCOC6OC5CC4CCC23)CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OWPWFVVPBYFKBG-SXDHXEJRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8620689655172413 |
| Logs | -3.715 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.934 |
| Synonyms | calactin |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CC=O, CO, CO[C@H]1OCCO[C@]1(C)O |
| Compound Name | Calactin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 532.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5962060000000027 |
| Inchi | InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23-,25+,26-,27-,28+,29+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Narcissiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Asclepias Curassavica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Calotropis Gigantea (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Calotropis Procera (Plant) Rel Props:Reference:ISBN:9788172361150 - 5. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Hyperbaena Columbica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Pergularia Daemia (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042053 - 9. Outgoing r'ship
FOUND_INto/from Viburnum Grandifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all