[(2S,4aR,5S,8aS)-1,1,4a,8a-tetramethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-2,3,4,5,7,8-hexahydronaphthalen-2-yl] acetate
PubChem CID: 46883036
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| Compound Synonyms | CHEMBL1077964 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC(CCC3C(C)CCC4CCCCC43)CC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | CC=O)O[C@H]CC[C@][C@]C6C)C))C)CCC=C)[C@@H]6COcccccc6)oc=O)cc6))))))))))))))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | CC1CCC2CCCCC2C1COC1CCC2CCC(O)OC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 813.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2S,4aR,5S,8aS)-1,1,4a,8a-tetramethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-2,3,4,5,7,8-hexahydronaphthalen-2-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H34O5 |
| Scaffold Graph Node Bond Level | C=C1CCC2CCCCC2C1COc1ccc2ccc(=O)oc2c1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FKTIVUFKTFDYDD-KNSGPAFVSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5555555555555556 |
| Logs | -5.653 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.033 |
| Synonyms | polyanthinin |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, c=O, cOC, coc |
| Compound Name | [(2S,4aR,5S,8aS)-1,1,4a,8a-tetramethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-2,3,4,5,7,8-hexahydronaphthalen-2-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 438.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 438.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.125246800000002 |
| Inchi | InChI=1S/C27H34O5/c1-17-11-14-27(6)25(3,4)23(31-18(2)28)12-13-26(27,5)21(17)16-30-20-9-7-19-8-10-24(29)32-22(19)15-20/h7-10,15,21,23H,1,11-14,16H2,2-6H3/t21-,23-,26+,27+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@]2([C@H](C(=C)CC[C@@]2(C1(C)C)C)COC3=CC4=C(C=C3)C=CC(=O)O4)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Asafoetida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ferula Polyantha (Plant) Rel Props:Source_db:npass_chem_all