Dikamaliartane D
PubChem CID: 71718796
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| Compound Synonyms | Dikamaliartane D, CHEMBL2332133, BDBM50490558 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 91.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC34CC3CCCC4C2C1 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | OC=O)CC[C@]C[C@]3CC[C@][C@@][C@@H]6CC[C@H]%11C=C)C=O)O)))))))C)CC[C@@H]5[C@@H]CC=O)C=CC)C)))))C))))))C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCC34CC3CCCC4C2C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 975.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | Q72547, n.a. |
| Iupac Name | 2-[(1S,4R,5R,8S,9S,12R,13R)-13-(2-carboxyethyl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-12-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]prop-2-enoic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H44O5 |
| Scaffold Graph Node Bond Level | C1CC2CCC34CC3CCCC4C2C1 |
| Inchi Key | DOSVOFXLQSKXJN-ULLQBVCOSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | dikamaliartane d |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C(=O)O, CC(=O)C=C(C)C, CC(=O)O |
| Compound Name | Dikamaliartane D |
| Exact Mass | 484.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 484.7 |
| Gi Absorption | False |
| 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/C30H44O5/c1-18(2)15-21(31)16-19(3)22-9-11-28(6)24-8-7-23(20(4)26(34)35)29(12-10-25(32)33)17-30(24,29)14-13-27(22,28)5/h15,19,22-24H,4,7-14,16-17H2,1-3,5-6H3,(H,32,33)(H,34,35)/t19-,22-,23+,24+,27-,28+,29-,30+/m1/s1 |
| Smiles | C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]([C@]3(C4)CCC(=O)O)C(=C)C(=O)O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Gummifera (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Gardenia Resinifera (Plant) Rel Props:Reference:ISBN:9770972795006