Soulattrolide
PubChem CID: 72978
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| Compound Synonyms | Soulattrolide, 65025-62-9, CHEMBL466773, CHEBI:66516, 11,12-Dihydro-12-hydroxy-6,6,10,11-tetramethyl-4-phenyl-2,6,10-benzotripyran-2-one, (10alpha,11beta,12beta)-(-)-11,12-Dihydro-12-hydroxy-6,6,10,11-tetramethyl-4-phenyl-2H,6H,10H-benzo(1,2-b:3,4-b':5,6-b'')tripyran-2-one, (16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one, hydroxy-tetramethyl-phenyl-[?]one, (10s,11r,12s)-12-hydroxy-6,6,10,11-tetramethyl-4-phenyl-11,12-dihydro-2h,6h,10h-dipyrano[2,3-f:2',3'-h]chromen-2-one, DTXSID60215355, BXENDTPSKAICGV-RXSFTSLZSA-N, BDBM50292362, Q27135123, (2S,3S,4S)-4-Hydroxy-2,3,10,10-tetramethyl-8-phenyl-2H-pyrano[6,5-f]2H-pyrano[6,5-h]chroman-6-one, 2H,6H,10H-Benzo(1,2-b:3,4-b':5,6-b'')tripyran-2-one, 11,12-dihydro-12-hydroxy-6,6,10,11-tetramethyl-4-phenyl-, (10alpha,11beta,12beta)-(-)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)C2C3CCCCC3C3CCCCC3C2C1 |
| Np Classifier Class | Pyranocoumarins, Simple coumarins |
| Deep Smiles | C[C@@H]OccC=CCOc6ccc%10[C@H][C@H]%14C))O)))oc=O)cc6cccccc6))))))))))))))C)C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Neoflavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)C2C3OCCCC3C3OCCCC3C2O1 |
| Classyfire Subclass | Prenylated neoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 749.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | Q72547, P09884, P06746 |
| Iupac Name | (16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H24O5 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)c2c3c(c4c(c2o1)CCCO4)C=CCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BXENDTPSKAICGV-RXSFTSLZSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.32 |
| Logs | -3.81 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.401 |
| Synonyms | soulattrolide |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cC=CC, cOC, coc |
| Compound Name | Soulattrolide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 404.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.837231066666668 |
| Inchi | InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3/t13-,14-,21-/m0/s1 |
| Smiles | C[C@H]1[C@@H](OC2=C([C@H]1O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C |
| Nring | 5.0 |
| 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 Calophyllum Brasiliense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Calophyllum Inophyllum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/7506311 - 3. Outgoing r'ship
FOUND_INto/from Calophyllum Soulattri (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Calophyllum Teysmannii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all