(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
PubChem CID: 101306728
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| 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 | C[C@@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))CCCC=C)C))C)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Classyfire Subclass | Cycloartanols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 822.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 11.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H54O |
| Scaffold Graph Node Bond Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWZTVIKABWJXIY-DAGDMFNQSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9375 |
| Logs | -6.914 |
| Rotatable Bond Count | 5.0 |
| Logd | 6.146 |
| Synonyms | cycloneolitsol |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.417 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.417 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 454.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -9.234454600000001 |
| Inchi | InChI=1S/C32H54O/c1-21(2)27(4,5)15-12-22(3)23-13-16-30(9)25-11-10-24-28(6,7)26(33)14-17-31(24)20-32(25,31)19-18-29(23,30)8/h22-26,33H,1,10-20H2,2-9H3/t22-,23-,24+,25+,26+,29-,30+,31-,32+/m1/s1 |
| Smiles | C[C@H](CCC(C)(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 Aconitum Subcuneatum (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 Castanea Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Elaphoglossum Lindbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ferula Ammoniacum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Leucocarpus Perfoliatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Pholidota Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Pistacia Atlantica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Rapanea Neurophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Rogeria Adenophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Scrophularia Buergeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Stemodia Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Trifolium Hybridum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all