Isobauerenol
PubChem CID: 3084367
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| Compound Synonyms | Isobauerenol, (+)-Isobauerenol, 22149-71-9, UNII-0NF8Y3FK9J, 0NF8Y3FK9J, D:C-Friedours-8-en-3-ol, (3beta)-, 8-BAUEREN-3-OL, (3S,4aR,6aS,6bS,8aR,11R,12S,12aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,13,14-tetradecahydro-1H-picen-3-ol, isobaurenol, DTXSID00176678, D:C-FRIEDOURS-8-EN-3beta-OL, AKOS040752110, D:C-FRIEDOURS-8-EN-3.BETA.-OL, Q27236999, (3S,4AR,6BS,8AR,11R,12S,12AR,12BS,14BS)-4,4,6B,8A,11,12,12B,14B-OCTAMETHYL-1,2,3,4,4A,5,6,6B,7,8,8A,9,10,11,12,12A,12B,13,14,14B-ICOSAHYDROPICEN-3-OL, 3-PICENOL, 1,2,3,4,4A,5,6,6B,7,8,8A,9,10,11,12,12A,12B,13,14,14B-EICOSAHYDRO-4,4,6B,8A,11,12,12B,14B-OCTAMETHYL-, (3S-(3.ALPHA.,4A.BETA.,6B.ALPHA.,8A.ALPHA.,11.BETA.,12.ALPHA.,12A.ALPHA.,12B.BETA.,14B.ALPHA.))-, 3-PICENOL, 1,2,3,4,4A,5,6,6B,7,8,8A,9,10,11,12,12A,12B,13,14,14B-EICOSAHYDRO-4,4,6B,8A,11,12,12B,14B-OCTAMETHYL-, (3S-(3alpha,4Abeta,6Balpha,8Aalpha,11beta,12alpha,12Aalpha,12Bbeta,14Balpha))- |
|---|---|
| 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 | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Bauerane triterpenoids |
| Deep Smiles | C[C@@H]CC[C@][C@@H][C@H]6C))[C@]C)CCC=C[C@]6CC%10))C))CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 792.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,4aR,6aS,6bS,8aR,11R,12S,12aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,13,14-tetradecahydro-1H-picen-3-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 8.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O |
| Scaffold Graph Node Bond Level | C1CCC2C3=C(CCC2C1)C1CCC2CCCCC2C1CC3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FOAKGLWNANRWRP-BYFNOGOSSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -6.339 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.812 |
| Synonyms | isobauerenol |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=C(C)C, CO |
| Compound Name | Isobauerenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 426.7 |
| 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 | -7.9793198000000025 |
| Inchi | InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h19-20,23-25,31H,9-18H2,1-8H3/t19-,20+,23+,24+,25-,27-,28-,29-,30+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C4=C(CC[C@]3([C@@H]2[C@H]1C)C)[C@]5(CC[C@@H](C([C@@H]5CC4)(C)C)O)C)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 Aeollanthus Buchnerianus (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cynoglossum Viridiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Echium Plantagineum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Euodia Fraxinifolia (Plant) Rel Props:Reference:ISBN:9788185042084 - 5. Outgoing r'ship
FOUND_INto/from Euodia Glabrifolia (Plant) Rel Props:Reference:ISBN:9788185042084 - 6. Outgoing r'ship
FOUND_INto/from Helianthus Niveus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Hernandia Sonora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Leptospermum Recurvum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all