Farnesiferol A
PubChem CID: 7067262
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| Compound Synonyms | Farnesiferol A, 511-33-1, UNII-8YC9944MPJ, 8YC9944MPJ, ISOBADRAKEMIN, DTXSID00199105, 2H-1-BENZOPYRAN-2-ONE, 7-(((1S,4AS,6R,8AR)-DECAHYDRO-6-HYDROXY-5,5,8A-TRIMETHYL-2-METHYLENE-1-NAPHTHALENYL)METHOXY)-, CHEMBL1078138, SCHEMBL12362728, DTXCID90121596, Farnesiferol A, >=85% (NMR), AKOS040734812, 7-[[(1S,4aS,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one, NS00096996, Q27271205, 2H-1-BENZOPYRAN-2-ONE, 7-((DECAHYDRO-6-HYDROXY-5,5,8A-TRIMETHYL-2-METHYLENE-1-NAPHTHALENYL)METHOXY)-, (1S-(1.ALPHA.,4A.ALPHA.,6.BETA.,8A.BETA.))-, 2H-1-BENZOPYRAN-2-ONE, 7-((DECAHYDRO-6-HYDROXY-5,5,8A-TRIMETHYL-2-METHYLENE-1-NAPHTHALENYL)METHOXY)-, (1S-(1alpha,4Aalpha,6beta,8Abeta))-, 7-(((1S,4AS,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl)methoxy)-2H-chromen-2-one, COUMARIN, 7-((1,2,3,4,4A.BETA.,5,6,7,8,8A-DECAHYDRO-6.ALPHA.-HYDROXY-5,5,8A.ALPHA.-TRIMETHYL-2-METHYLENE-1-NAPHTHYL)METHOXY)-, COUMARIN, 7-((1,2,3,4,4Abeta,5,6,7,8,8A-DECAHYDRO-6alpha-HYDROXY-5,5,8Aalpha-TRIMETHYL-2-METHYLENE-1-NAPHTHYL)METHOXY)-, NCGC00385155-01!7-[[(1S,4aS,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC(CCC3C(C)CCC4CCCCC43)CC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | C=CCC[C@H][C@@][C@H]6COcccccc6)oc=O)cc6))))))))))))C)CC[C@H]C6C)C))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | CC1CCC2CCCCC2C1COC1CCC2CCC(O)OC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | 7-[[(1S,4aS,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H30O4 |
| Scaffold Graph Node Bond Level | C=C1CCC2CCCCC2C1COc1ccc2ccc(=O)oc2c1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FCWYNTDTQPCVPG-WTMJVXIESA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5416666666666666 |
| Logs | -4.908 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.02 |
| Synonyms | badrakemin, farnesiferol a |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CO, c=O, cOC, coc |
| Compound Name | Farnesiferol A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 382.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 382.5 |
| 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 | -4.331585714285714 |
| Inchi | InChI=1S/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h6-8,10,13,18,20-21,25H,1,5,9,11-12,14H2,2-4H3/t18-,20+,21+,24-/m0/s1 |
| Smiles | C[C@@]12CC[C@H](C([C@H]1CCC(=C)[C@@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)C)O |
| 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 Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eriobotrya Japonica (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ferula Assa-Foetida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ferula Assafoetida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all