Picrotin
PubChem CID: 442291
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| Compound Synonyms | picrotin, 21416-53-5, Picrotin (VAN), CHEBI:8205, U06Z6QD7N2, PICROTIN [MI], DSSTox_CID_25605, DSSTox_RID_80998, UNII-U06Z6QD7N2, DSSTox_GSID_45605, CHEMBL478523, DTXSID80274161, NSC 129536, NSC-129536, (1R,3R,5S,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione, 3,6-Methano-8H-1,5,7-trioxacyclopenta(ij)cycloprop(a)azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-9-(1-hydroxy-1-methylethyl)-8b-methyl-, (1aR-(1a alpha,2a beta,3beta,6beta,6a beta,8aS*,8b beta,9S*))-, Picrotin (from Anamirta cocculus seed), BRN 5302552, CAS-124-87-8, AI3-41570, (1R,3R,5S,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.1(9,12).0(3,5).0(5,13)]tetradecane-6,11-dione, 3,6-Methano-8H-1,5,7-trioxacyclopenta(ij)cycloprop(a)azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-9-(1-hydroxy-1-methylethyl)-8b-methyl-, (1aR,2aR,3S,6R,6aS,8aS,8bR,9S)-, Pikrotin, NCGC00017246-02, (1R,3R,5S,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo(6.4.1.1(9,12).0(3,5).0(5,13))tetradecane-6,11-dione, (1R,3R,5S,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo(6.4.1.19,12.03,5.05,13)tetradecane-6,11-dione, (1S,3S,5R,9S,12R,13S,14R)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo(6.4.1.19,12.03,5.05,13)tetradecane-6,11-dione, (1S,3S,5R,9S,12R,13S,14R)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione, 3,6-Methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-9-(1-hydroxy-1-methylethyl)-8b-methyl-, (1aR,2aR,3S,6R,6aS,8aS,8bR,9S)-, MFCD00868514, Spectrum_000413, ST057242, Spectrum2_000279, Spectrum3_000073, Spectrum4_001781, Spectrum5_000421, Picrotin (VAN) (8CI), BSPBio_001885, KBioGR_002323, KBioSS_000893, SPECTRUM100346, DivK1c_000756, SPBio_000158, GTPL4286, SCHEMBL1688919, HMS502F18, KBio1_000756, KBio2_000893, KBio2_003461, KBio2_006029, KBio3_001105, DTXCID50196568, NINDS_000756, HMS1922N10, Tox21_110806, Tox21_111261, BDBM50269961, CCG-39837, AKOS024282616, FP66559, SDCCGMLS-0066351.P001, IDI1_000756, SMP1_000239, NCGC00017246-10, NCGC00142523-02, NCGC00142523-04, (5S,8S,12S,14S,1R,3R,9R,13R)-1-hydroxy-14-(1-hydroxy-isopropyl)-13-methyl-4,7, 10-trioxapentacyclo[6.4.1.1<9,12>.0<3,5>.0<5,13>]tetradecane-6,11-dione, MS-24507, NS00096985, C09528, G12776, Q27088386 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC1C1CC3CC34C(C)CC2C14 |
| Np Classifier Class | Picrotoxane sesquiterpenoids |
| Deep Smiles | O=CO[C@@H][C@H][C@H]5[C@]O)C[C@@H][C@][C@@]5[C@@H]9OC5=O))))C))O3))))))CO)C)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Furopyrans |
| Scaffold Graph Node Level | OC1OC2CC1C1CC3OC34C(O)OC2C14 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 644.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,3R,5S,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O7 |
| Scaffold Graph Node Bond Level | O=C1OC2CC1C1CC3OC34C(=O)OC2C14 |
| Inchi Key | RYEFFICCPKWYML-QCGISDTRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | picrotin |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)OC, CO, C[C@H]1O[C@@]12CCOC2=O |
| Compound Name | Picrotin |
| Exact Mass | 310.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 310.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1 |
| Smiles | C[C@@]12[C@H]3[C@H]4[C@H]([C@@H]([C@@]1(C[C@@H]5[C@]2(O5)C(=O)O3)O)C(=O)O4)C(C)(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 Anamirta Cocculus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279