Daphnetoxin
PubChem CID: 119454
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| Compound Synonyms | Daphnetoxin, CHEBI:4321, 28164-88-7, (2S)-3abeta,3bbeta,3cbeta,4a,5,5a,8aalpha,9,10,10a-decahydro-5beta,5abeta-dihydroxy-4abeta-hydroxymethyl-7,9alpha-dimethyl-10abeta-(1-methylethenyl)-2-phenyl-6H-2,8balpha-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one, (2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-5,5a-dihydroxy-4a-(hydroxymethyl)-10a-isopropenyl-7,9-dimethyl-2-phenyl-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-6-one, Orthobenzoic acid, cyclic 7,8,10a-ester with 5,6-epoxy-4,5,6,6a,7,8,9,10,10a,10b-decahydro-3a,4,7,8,10a-pentahydroxy-5-(hydroxymethyl)-8-isopropenyl-2,10-dimethylbenz(e)azulen-3(3ah)-one, CHEMBL2023369, 6H-2,8b-Epoxyoxireno(6,7)azuleno(5,4-e)-1,3-benzodioxol-6-one, 3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-phenyl-, (2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,9R,10aR)-, NS00093852, Q27106336, (1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C1CC1CC1C1C3CC4(C5CCCCC5)CC3CCC21C4 |
| Np Classifier Class | Daphnane diterpenoids |
| Deep Smiles | OC[C@]O[C@H]3[C@H][C@H]O[C@]O[C@]6[C@H][C@@][C@@H]%12O))O)C=O)C=C5)C)))))[C@@H]C[C@@]8O7)C=C)C))))C))))cccccc6 |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C1CC1OC1C1C3OC4(C5CCCCC5)OC3CCC21O4 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H30O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C1CC1OC1C1C3OC4(c5ccccc5)OC3CCC21O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LGEROVMQYFTBDI-FFIGBMOQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5925925925925926 |
| Logs | -4.056 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.09 |
| Synonyms | daphnetoxin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC1=CCCC1=O, CO, C[C@]1(C)O[C@H]1C, c[C@@]1(OC)OCCO1 |
| Compound Name | Daphnetoxin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 482.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.692936942857145 |
| Inchi | InChI=1S/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3/t15-,17-,18-,20-,21+,22-,23-,24+,25-,26+,27-/m1/s1 |
| Smiles | C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)O[C@](O3)(O2)C7=CC=CC=C7)C(=C)C |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Oleoides (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172360481; ISBN:9788172362300 - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Ebracteolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all