Plumericin
PubChem CID: 5281545
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| Compound Synonyms | Plumericin, 77-16-7, Plurnericin, PLUMERICINE, CHEBI:8274, UNII-L0126U506Z, PLUMERICIN [MI], (+)-PLUMERICIN, L0126U506Z, NSC 112152, NSC-112152, methyl (1S,4S,8R,10S,11E,14S)-11-ethylidene-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate, DTXSID301018956, NCI-112152, (1R,5S,8S,9S,10S)-PLUMERICIN, 2H,4aH-1,4,5-Trioxadicyclopent(a,hi)indene-7-carboxylic acid, 3-ethylidene-3,3a,7a,9b-tetrahydro-2-oxo-, methyl ester, (3E,3aS,4aR,7aS,9aS,9bS)-, NSC112152, 2H,4aH-1,4,5-Trioxadicyclopent(a,hi)indene-7-carboxylic acid, 3-ethylidene-3,3a,7a,9b-tetrahydro-2-oxo-, methyl ester, (3aS-(3E,3a.alpha.,4a.beta.,7a.beta.,9aR*,9b.beta.))-, 2H,4aH-1,4,5-Trioxadicyclopent(a,hi)indene-7-carboxylic acid, 3-ethylidene-3,3a,7a,9b-tetrahydro-2-oxo-, methyl ester, (3aS-(3E,3aalpha,4abeta,7abeta,9aR*,9bbeta))-, methyl (E)-ethylidene(oxo)[?]carboxylate, Methyl (1R,4R,8S,10S,11E,14S)-11-ethylidene-12-oxo-7,9,13-trioxatetracyclo(6.5.1.0,.0,)tetradeca-2,5-diene-5-carboxylic acid, Methyl (1R,4R,8S,10S,11E,14S)-11-ethylidene-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0,.0,]tetradeca-2,5-diene-5-carboxylic acid, methyl (1S,4S,8R,10S,11E,14S)-11-ethylidene-12-oxo-7,9,13-trioxatetracyclo(6.5.1.01,10.04,14)tetradeca-2,5-diene-5-carboxylate, CHEMBL517300, SCHEMBL4894690, DTXCID401476967, 2H,4a.alpha.H-1,4,5-Trioxa-1H-dicyclopent(a,hi)indene-7-carboxylic acid, 3-ethylidene-3,3a.beta.,7a.alpha.,9b.alpha.-tetrahydro-2-oxo-, methyl ester, BDBM50480284, C09796, Q27108026, 2H,4,5-Trioxa-1H-dicyclopent[a,hi]indene-7-carboxylic acid, 3-ethylidene-3,3a.beta.,7a.alpha.,9b.alpha.-tetrahydro-2-oxo-, methyl ester, 2H,4,5-Trioxadicyclopent[a,hi]indene-7-carboxylic acid, 3-ethylidene-3,3a,7a,9b-tetrahydro-2-oxo-, methyl ester, [3aS-(3E,3a.alpha.,4a.beta.,7a.beta.,9aR*,9b.beta.)]-, 2H,4aalphaH-1,4,5-Trioxa-1H-dicyclopent(a,hi)indene-7-carboxylic acid, 3-ethylidene-3,3abeta,7aalpha,9balpha-tetrahydro-2-oxo-, methyl ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC23CCC4CCCC(CC2C1C)C43 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | COC=O)C=CO[C@H][C@H][C@@H]6C=C[C@]5OC=O)/C=C/C))/[C@@H]5O%11 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC23CCC4CCOC(OC12)C43 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 630.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a., Q72547 |
| Iupac Name | methyl (1S,4S,8R,10S,11E,14S)-11-ethylidene-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O6 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC23C=CC4C=COC(OC12)C43 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VFXXNAVZODKBIW-JKXVGBJFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.051 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.217 |
| Synonyms | plumericin |
| Esol Class | Soluble |
| Functional Groups | C/C=C1CCOC1=O, CC=CC, COC(=O)C1=CO[C@H](OC)CC1 |
| Compound Name | Plumericin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 290.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 290.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.0053802 |
| Inchi | InChI=1S/C15H14O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3-6,8,10-11,14H,1-2H3/b7-3+/t8-,10-,11+,14-,15+/m1/s1 |
| Smiles | C/C=C/1\[C@H]2[C@@]3(C=C[C@H]4[C@@H]3[C@@H](O2)OC=C4C(=O)OC)OC1=O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Salicina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Achillea Wilhelmsii (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Allamanda Cathartica (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Allamanda Schottii (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Backhousia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Blighia Welwitschii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Cunninghamia Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Dioscorea Villosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Juniperus Ashei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Kalanchoe Blossfeldiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362461; ISBN:9788185042084 - 12. Outgoing r'ship
FOUND_INto/from Paullinia Cupana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Plumeria Alba (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9789327275590 - 14. Outgoing r'ship
FOUND_INto/from Plumeria Rubra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Sassafras Officinalis (Plant) Rel Props:Source_db:npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Tanacetum Nubigenum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all