Nagilactone A
PubChem CID: 3084328
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| Compound Synonyms | Nagilactone A, 19891-50-0, DTXSID40173666, 4H,9H-Furo(2',3',4':4,5)naphtho(2,1-c)pyran-4,9-dione, 1,2,3,3a,5a,6,10b,10c-oxtahydro-1,6-dihydroxy-3a,10b-dimethyl-7-(1-methylethyl)-, (1R-(1alpha,3abeta,5abeta,6alpha,10balpha,10cbeta))-, (1S,8R,9S,12S,15R,16R)-8,15-dihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo(7.6.1.02,7.012,16)hexadeca-2,6-diene-4,11-dione, (1S,8R,9S,12S,15R,16R)-8,15-dihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione, CHEMBL4213981, DTXCID9096157, (1R)-1,2,3,3a,5abeta,6,10b,10cbeta-Octahydro-1,6alpha-dihydroxy-3abeta,10balpha-dimethyl-7-isopropyl-4H,9H-furo[2',3',4':4,5]naphtho[2,1-c]pyran-4,9-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC3CC(C)C4CCCC(C2C1)C34 |
| Np Classifier Class | Nagilactone diterpenoids |
| Deep Smiles | O=cocCC)C))ccc6)[C@@]C)[C@H]O)CC[C@][C@@H]6[C@@H][C@@H]%10O))OC5=O)))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1CC2C(CO1)CC1OC(O)C3CCCC2C13 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 734.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,8R,9S,12S,15R,16R)-8,15-dihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24O6 |
| Scaffold Graph Node Bond Level | O=C1OC2Cc3coc(=O)cc3C3CCCC1C23 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IPVNWFZBGGPURL-ZVXCOOMCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6842105263157895 |
| Logs | -4.41 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.105 |
| Synonyms | nagilactone a |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, c=O, coc |
| Compound Name | Nagilactone A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 348.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.7336490000000002 |
| Inchi | InChI=1S/C19H24O6/c1-8(2)14-12-9(7-11(21)24-14)19(4)10(20)5-6-18(3)16(19)15(13(12)22)25-17(18)23/h7-8,10,13,15-16,20,22H,5-6H2,1-4H3/t10-,13-,15-,16+,18+,19+/m1/s1 |
| Smiles | CC(C)C1=C2[C@H]([C@@H]3[C@H]4[C@](CC[C@H]([C@@]4(C2=CC(=O)O1)C)O)(C(=O)O3)C)O |
| Nring | 4.0 |
| 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 Myrica Nagi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Podocarpus Nagi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Podocarpus Neriifolius (Plant) Rel Props:Reference:ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Podocarpus Philippinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Podocarpus Polystachyus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all