Oleanane
PubChem CID: 9548717
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| Compound Synonyms | oleanane, 471-67-0, 18beta(H)-OLEANANE, CB9Y4447CP, UNII-CB9Y4447CP, 18.BETA.(H)-OLEANANE, CHEBI:36481, DTXSID00872582, (4aS,6aR,6aR,6bR,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene, (4AR-(4A.ALPHA.,6A.BETA.,6B.ALPHA.,8A.BETA.,12A.ALPHA.,12B.BETA.,14A.ALPHA.,14B.ALPHA.))-DOCOSAHYDRO-2,2,4A,6A,6B,9,9,12A-OCTAMETHYLPICENE, PICENE, DOCOSAHYDRO-2,2,4A,6A,6B,9,9,12A-OCTAMETHYL-, (4AR-(4A.ALPHA.,6A.BETA.,6B.ALPHA.,8A.BETA.,12A.ALPHA.,12B.BETA.,14A.ALPHA.,14B.ALPHA.))-, DTXCID60820226, BDBM604160, US11660306, Example Oleanane, C22604, Q1924527, (4AR-(4AALPHA,6ABETA,6BALPHA,8ABETA,12AALPHA,12BBETA,14AALPHA,14BALPHA))-DOCOSAHYDRO-2,2,4A,6A,6B,9,9,12A-OCTAMETHYLPICENE, PICENE, DOCOSAHYDRO-2,2,4A,6A,6B,9,9,12A-OCTAMETHYL-, (4AR-(4AALPHA,6ABETA,6BALPHA,8ABETA,12AALPHA,12BBETA,14AALPHA,14BALPHA))- |
|---|---|
| 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 | Oleanane triterpenoids |
| Deep Smiles | CCC)CC[C@][C@@H]C6)[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 | 701.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4aS,6aR,6aR,6bR,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 11.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H52 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VCNKUCWWHVTTBY-KQCVGMHHSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 1.0 |
| Logs | -7.557 |
| Rotatable Bond Count | 0.0 |
| Logd | 6.579 |
| Synonyms | oleanane |
| Esol Class | Poorly soluble |
| Compound Name | Oleanane |
| Prediction Hob Swissadme | 0.0 |
| 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -9.713325200000002 |
| Inchi | InChI=1S/C30H52/c1-25(2)16-17-27(5)18-19-29(7)21(22(27)20-25)10-11-24-28(6)14-9-13-26(3,4)23(28)12-15-30(24,29)8/h21-24H,9-20H2,1-8H3/t21-,22+,23+,24-,27-,28+,29-,30-/m1/s1 |
| Smiles | C[C@@]12CC[C@@]3([C@@H]([C@@H]1CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
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FOUND_INto/from Senecio Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Shorea Robusta (Plant) Rel Props:Reference:ISBN:9789327275590 - 9. Outgoing r'ship
FOUND_INto/from Thalictrum Minus (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/9433817