Ursane
PubChem CID: 9548870
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ursane, CHEBI:35711, (1S,2R,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-1,2,4a,6a,6b,9,9,12a-octamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picene, 464-93-7, Q27116575 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Bauerane triterpenoids, Ursane and Taraxastane triterpenoids |
| Deep Smiles | C[C@@H]CC[C@][C@@H][C@H]6C))[C@H]CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CCCC6C)C)))))))))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2R,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-1,2,4a,6a,6b,9,9,12a-octamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 11.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H52 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Inchi Key | OOTXFYSZXCPMPG-BMYLZFHVSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | ursane |
| Esol Class | Poorly soluble |
| Compound Name | Ursane |
| Exact Mass | 412.407 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.407 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 412.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H52/c1-20-12-16-27(5)18-19-29(7)22(25(27)21(20)2)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h20-25H,9-19H2,1-8H3/t20-,21+,22-,23+,24-,25+,27-,28+,29-,30-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3([C@@H]([C@@H]2[C@H]1C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)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 Boswellia Serrata (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Diospyros Kaki (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19420791 - 3. Outgoing r'ship
FOUND_INto/from Hemidesmus Indicus (Plant) Rel Props:Reference:ISBN:9788190648912 - 4. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12776552 - 5. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/14745168