tagitinin C
PubChem CID: 11256548
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| Compound Synonyms | tagitinin C, CHEMBL463060, MEGxp0_000077, BDBM50433428, [(3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCCC2C(CC1)CC(C)C2C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | O=CCC)C))O[C@@H]C[C@@]C)O)/C=C/C=O)/C=C[C@@H][C@@H]%10C=C)C=O)O5))))))/C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCC(O)CCCCCC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 671.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P01103, Q4QEW7 |
| Iupac Name | [(3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24O6 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C=CC(=O)C=CCCCC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DUQSSEQKLJQACA-FESGBCJUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5263157894736842 |
| Logs | -3.273 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.245 |
| Synonyms | tagitinin c |
| Esol Class | Soluble |
| Functional Groups | C/C(=C/C)C(=O)/C=C/C, C=C1CCOC1=O, CC(=O)OC, CO |
| Compound Name | tagitinin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 348.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.1187490000000007 |
| Inchi | InChI=1S/C19H24O6/c1-10(2)17(21)25-15-9-19(5,23)7-6-13(20)11(3)8-14-16(15)12(4)18(22)24-14/h6-8,10,14-16,23H,4,9H2,1-3,5H3/b7-6+,11-8-/t14-,15-,16+,19+/m1/s1 |
| Smiles | C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@](/C=C/C1=O)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Girardinia Diversifolia (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Gymnosporia Diversifolia (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Mitragyna Diversifolia (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Mitrephora Diversifolia (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Pimpinella Diversifolia (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Saxifraga Diversifolia (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Tithonia Diversifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Tithonia Rotundifolia (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Tithonia Tagetiflora (Plant) Rel Props:Reference:ISBN:9788185042084 - 10. Outgoing r'ship
FOUND_INto/from Tsuga Diversifolia (Plant) Rel Props:Reference: