Cyclolaudenol
PubChem CID: 101729
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| Compound Synonyms | Cyclolaudenol, 24-Methylcycloartenol, 511-61-5, 37A519WW2T, (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol, (24S)-24-methylcycloart-25-en-3beta-ol, UNII-37A519WW2T, SCHEMBL679913, 9,19-Cyclolanost-25-en-3-ol, 24-methyl-, (3.beta.,24S)-, CHEMBL376381, 9,19-Cyclo-9.beta.-lanost-25-en-3.beta.-ol, 24-methyl-, (24S)-, CHEBI:142990, DTXSID501317556, (24S)-24-methylcycloarta-25-en-3-beta-ol, C22175, 24(S)-methyl-9beta,19-cyclolanost-25-en-3beta-ol, Q27256667, (3beta,24S)-24-Methyl-9,19-cyclolanost-25-en-3-ol, (3beta,9beta,24S)-24-methyl-9,19-cyclolanost-25-en-3-ol, 9,19-CYCLO-9.BETA.-LANOST-25-EN-3.BETA.-OL, 24-METHYL- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Np Classifier Class | Cycloartane triterpenoids, Lanostane, Tirucallane and Euphane triterpenoids |
| Deep Smiles | CC=C)[C@H]CC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))C))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Classyfire Subclass | Cycloartanols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 781.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H52O |
| Scaffold Graph Node Bond Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXHACUTUTOCSJE-HWTFXIFRSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.935483870967742 |
| Logs | -6.628 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.93 |
| Synonyms | cyclolaudenol |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | Cyclolaudenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 440.7 |
| 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 |
| Esol | -8.800987200000002 |
| Inchi | InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-26,32H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,26-,28+,29-,30+,31-/m0/s1 |
| Smiles | C[C@H](CC[C@H](C)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C |
| Nring | 5.0 |
| 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 Aloe Microstigma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Arthromeris Wallichiana (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Ceterach Officinarum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 4. Outgoing r'ship
FOUND_INto/from Cheilocostus Speciosus (Plant) Rel Props:Reference:ISBN:9788172362140 - 5. Outgoing r'ship
FOUND_INto/from Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Euphorbia Nivulia (Plant) Rel Props:Reference:ISBN:9788185042138 - 7. Outgoing r'ship
FOUND_INto/from Papaver Rhoeas (Plant) Rel Props:Reference:ISBN:9788185042053 - 8. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Polypodium Vulgare (Plant) Rel Props:Reference:ISBN:9788185042084 - 10. Outgoing r'ship
FOUND_INto/from Psilotum Nudum (Plant) Rel Props:Reference:ISBN:9788172362461 - 11. Outgoing r'ship
FOUND_INto/from Skimmia Laureola (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12434985