Tutin
PubChem CID: 75729
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| Compound Synonyms | Tutin, Tutine, Toot poison, (+)-Tutin, 2571-22-4, Tutu, UNII-B69P754702, TUTIN [MI], CHEBI:9783, B69P754702, TUTIN, (+)-, DTXSID30180400, (1S,2R,3S,5R,6R,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-11-one, (1aS-(1aalpha,1bbeta,2beta,5beta,6alpha,6abeta,7beta,7aalpha,8S*))-Hexahydro-1b,6-dihydroxy-6a-methyl-8-(1-methylethenyl)spiro(2,5-methano-7H-oxireno(3,4)cyclopent(1,2-d)oxepin-7,2'-oxiran)-3(2alpha H)-one, Spiro(2,5-methano-7H-oxireno(3,4)cyclopent(1,2-d)oxepin-7,2'-oxiran)-3(2ah)-one, 1a-beta,1b,5a,6,6a,7a-beta-hexahydro-1b-alpha,6-beta-dihydroxy-8a-isopropenyl-6a-alpha-methyl-, SPIRO(2,5-METHANO-7H-OXIRENO(3,4)CYCLOPENT(1,2-D)OXEPIN-7,2'-OXIRAN)-3(2H)-ONE, HEXAHYDRO-1B,6-DIHYDROXY-6A-METHYL-8-(1-METHYLETHENYL)-, (1AS,1BR,2S,2'R,5R,6S,6AR,7AR,8R)-, Tutinlosung, (1S,2R,3S,5R,6R,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-12-prop-1-en-2-ylspiro(4,10-dioxatetracyclo(7.2.1.02,7.03,5)dodecane-6,2'-oxirane)-11-one, 2',8'-dihydroxy-7'-methyl-12'-(prop-1-en-2-yl)-4',10'-dioxaspiro(oxirane-2,6'-tetracyclo(7.2.1.02,7.03,5)dodecane)-11'-one, 2',8'-dihydroxy-7'-methyl-12'-(prop-1-en-2-yl)-4',10'-dioxaspiro[oxirane-2,6'-tetracyclo[7.2.1.02,7.03,5]dodecane]-11'-one, SCHEMBL290472, CHEMBL297057, DTXCID00102891, GLXC-17307, NS00075416, C09570, Q7856945, (1aS-(1a alpha,1b beta,2 beta,5 beta,6 alpha,6a beta,7 beta,7a alpha,8S*))-hexahydro-1b,6-dihydroxy-6a-methyl-8-(1-methylethenyl)spiro(2,5-methano-7H-oxireno(3,4)cyclopent(1,2-d)oxepin-7,2'-oxiran)-3(2 alpha H)-one, 2a,3a-Epoxy-3a,4a,5,6,7,7a-hexahydro-3a alpha,6 beta,7 beta-trihydroxy-5 alpha-isopropyl-7a alpha-methylspiro(indan-1,2'-oxirane) gamma-lactone |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 91.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC1C1C3CC3C3(CC3)C1C2 |
| Np Classifier Class | Picrotoxane sesquiterpenoids |
| Deep Smiles | O=CO[C@@H][C@H][C@H]5[C@]O)[C@H]O[C@H]3[C@@][C@@]6[C@@H]%10O))C))CO3))))))))C=C)C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1OC2CC1C1C3OC3C3(CO3)C1C2 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 603.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2R,3S,5R,6R,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-11-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O6 |
| Scaffold Graph Node Bond Level | O=C1OC2CC1C1C3OC3C3(CO3)C1C2 |
| Inchi Key | CCAZWUJBLXKBAY-ULZPOIKGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | tutin |
| Esol Class | Very soluble |
| Functional Groups | C1O[C@]12CC[C@H]1O[C@H]12, C=C(C)C, CC(=O)OC, CO |
| Compound Name | Tutin |
| Exact Mass | 294.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 294.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H18O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3/t6-,7+,8+,9+,10+,11-,13-,14+,15-/m0/s1 |
| Smiles | CC(=C)[C@@H]1[C@@H]2[C@H]([C@]3([C@@]4(CO4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Reference:Standardization of Single Drugs of Unani Medicine Part - V