Ocotillone
PubChem CID: 12313665
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| Compound Synonyms | ocotillone, 19865-86-2, CHEBI:70271, (5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one, (24R)-25-hydroxy-20,24-epoxydammaran-3-one, (24R)-20,24-Epoxy-25-hydroxy-5alpha-dammaran-3-one, 22549-21-9, Ocotillon-II, (5R,8R,9R,10R,13R,14R,17S)-17-((2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta(a)phenanthren-3-one, CHEMBL224139, DTXSID701318405, FS-9615, Q27138611 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CCC23)C1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | O=CCC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H]5[C@]C)CC[C@@H]O5)CO)C)C))))))))))))))C)))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C(C4CCCO4)CCC23)C1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 830.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O3 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C2CCC2C(C4CCCO4)CCC23)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSQYWMLMQVUWSF-KATWBKOUSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9666666666666668 |
| Logs | -5.217 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.109 |
| Synonyms | ocotillone |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CO, COC |
| Compound Name | Ocotillone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| 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 | -6.918007400000002 |
| Inchi | InChI=1S/C30H50O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-22,24,32H,9-18H2,1-8H3/t19-,20+,21+,22-,24-,27+,28-,29-,30+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)[C@@]5(CC[C@@H](O5)C(C)(C)O)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 Amoora Rohituka (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Baccharis Minutiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Betula Platyphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Dryobalanops Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dryobalanops Sumatrensis (Plant) Rel Props:Reference:ISBN:9788172360481 - 6. Outgoing r'ship
FOUND_INto/from Dysoxylum Malabaricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Forsythia Suspense (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Halimium Halimifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Heliotropium Olgae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Sideritis Flavovirens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Tragopogon Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all