Assafoetidnol B
PubChem CID: 636584
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| Compound Synonyms | Assafoetidnol B, 403642-11-5, UNII-18842MRL1M, 18842MRL1M, [(2S,4aS,5R,7S,8S,8aS)-7,8-dihydroxy-1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate, DTXSID30193353, (2R,4aR,5S,7R,8R,8aR)-7,8-dihydroxy-1,1,4a-trimethyl-6-methylene-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}decahydronaphthalen-2-yl rel-acetate, 2H-1-BENZOPYRAN-2-ONE, 7-(((1R,3S,4S,4AS,6S,8AS)-6-(ACETYLOXY)DECAHYDRO-3,4-DIHYDROXY-5,5,8A-TRIMETHYL-2-METHYLENE-1-NAPHTHALENYL)METHOXY)-, 2H-1-benzopyran-2-one, 7-[[(1R,3S,4S,4aS,6S,8aS)-6-(acetyloxy)decahydro-3,4-dihydroxy-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]methoxy]-, Acetic acid 7,8-dihydroxy-1,1,4a-trimethyl-6-methylene-5-(2-oxo-2H-chromen-7-yloxymethyl)-decahydro-naphthalen-2-yl ester, ((2S,4aS,5R,7S,8S,8aS)-7,8-dihydroxy-1,1,4a-trimethyl-6-methylidene-5-((2-oxochromen-7-yl)oxymethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl) acetate, (2R,4aR,5S,7R,8R,8aR)-7,8-dihydroxy-1,1,4a-trimethyl-6-methylene-5-(((2-oxo-2H-chromen-7-yl)oxy)methyl)decahydronaphthalen-2-yl rel-acetate, DTXCID40115844, Q27251977 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| 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@@H]C6C)C))[C@H]O)[C@H]C=C)[C@@H]6COcccccc6)oc=O)cc6)))))))))))))O))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | CC1CCC2CCCCC2C1COC1CCC2CCC(O)OC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 832.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S,4aS,5R,7S,8S,8aS)-7,8-dihydroxy-1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H32O7 |
| Scaffold Graph Node Bond Level | C=C1CCC2CCCCC2C1COc1ccc2ccc(=O)oc2c1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CKPWNMFJQJVNER-DVITTYBWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5384615384615384 |
| Logs | -4.291 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.259 |
| Synonyms | assafoetidnol b |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CO, c=O, cOC, coc |
| Compound Name | Assafoetidnol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 456.5 |
| 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 | -3.5475594242424253 |
| Inchi | InChI=1S/C26H32O7/c1-14-18(13-31-17-8-6-16-7-9-21(28)33-19(16)12-17)26(5)11-10-20(32-15(2)27)25(3,4)24(26)23(30)22(14)29/h6-9,12,18,20,22-24,29-30H,1,10-11,13H2,2-5H3/t18-,20-,22-,23+,24+,26-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@]2([C@H](C(=C)[C@@H]([C@H]([C@@H]2C1(C)C)O)O)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 Assafoetida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all