Scuterivulactone D
PubChem CID: 6443900
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| Compound Synonyms | Scuterivulactone D, 112609-09-3, [(1S,3S,4R,4aR,7R,8R,8aS)-3,7,8-trihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate, 2(5H)-Furanone, 4-(2-(4-(benzoyloxy)decahydro-2,5,6-trihydroxy-1,2,4a,5-tetramethyl-1-naphthalenyl)ethenyl)-, (1alpha(E),2alpha,4beta,4abeta,5alpha,6beta,8aalpha)-(+)-, ((1S,3S,4R,4aR,7R,8R,8aS)-3,7,8-trihydroxy-3,4,8,8a-tetramethyl-4-((E)-2-(5-oxo-2H-furan-3-yl)ethenyl)-1,2,4a,5,6,7-hexahydronaphthalen-1-yl) benzoate, (1S,3S,4S,4AR,7R,8R,8as)-3,7,8-trihydroxy-3,4,8,8a-tetramethyl-4-((e)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl)-decahydronaphthalen-1-yl benzoic acid, (1S,3S,4S,4AR,7R,8R,8as)-3,7,8-trihydroxy-3,4,8,8a-tetramethyl-4-[(e)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl]-decahydronaphthalen-1-yl benzoic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(CCC2CCC(CC(C)C3CCCCC3)C3CCCCC23)C1 |
| Deep Smiles | O=COCC=C5)/C=C/[C@]C)[C@H]CC[C@H][C@][C@]6C)[C@H]C[C@]%10C)O)))OC=O)cccccc6))))))))))C)O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC(CCC2CCC(OC(O)C3CCCCC3)C3CCCCC23)CO1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 889.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,3S,4R,4aR,7R,8R,8aS)-3,7,8-trihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H34O7 |
| Scaffold Graph Node Bond Level | O=C1C=C(C=CC2CCC(OC(=O)c3ccccc3)C3CCCCC23)CO1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OLMPIDWZCBHRNQ-VBCSIWJFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.076 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.426 |
| Synonyms | scuterivulactone d |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C1=CC(=O)OC1, CO, cC(=O)OC |
| Compound Name | Scuterivulactone D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 470.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.240172635294119 |
| Inchi | InChI=1S/C27H34O7/c1-24(13-12-17-14-22(29)33-16-17)19-10-11-20(28)27(4,32)26(19,3)21(15-25(24,2)31)34-23(30)18-8-6-5-7-9-18/h5-9,12-14,19-21,28,31-32H,10-11,15-16H2,1-4H3/b13-12+/t19-,20-,21+,24-,25+,26+,27+/m1/s1 |
| Smiles | C[C@@]1(C[C@@H]([C@@]2([C@@H]([C@@]1(C)/C=C/C3=CC(=O)OC3)CC[C@H]([C@]2(C)O)O)C)OC(=O)C4=CC=CC=C4)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all