Myricadiol
PubChem CID: 3084282
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| Compound Synonyms | Myricadiol, 17884-88-7, D-Friedoolean-14-ene-3beta,28-diol, UNII-89VO0CMD4F, 89VO0CMD4F, (3S,4aR,6aR,6aS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol, D-Friedoolean-14-ene-3,28-diol, (3beta)-, 4A(2H)-PICENEMETHANOL, 1,3,4,5,6B,7,8,8A,9,10,11,12,12A,12B,13,14,14A,14B-OCTADECAHYDRO-10-HYDROXY-2,2,6B,9,9,12A,14A-HEPTAMETHYL-, (4AS,6BR,8AR,10S,12AR,12BR,14AS,14BS)-, SCHEMBL4202103, DTXSID80939122, HY-N3227, AKOS026674274, TARAXER-14-ENE-3beta,28-DIOL, DA-72710, FS-10495, TARAXER-14-ENE-3.BETA.,28-DIOL, CS-0023653, D-FRIEDOOLEAN-14-ENE-3.BETA.,28-DIOL, Q27270069, D-FRIEDOOLEAN-14-ENE-3,28-DIOL, (3.BETA.)-, 27-NOROLEAN-14-ENE-3,28-DIOL, 13-METHYL-, (3beta,13alpha)-, D-Friedoolean-14-ene-3,28-diol, (3)-, Taraxer-14-ene-3,28-diol, 27-NOROLEAN-14-ENE-3,28-DIOL, 13-METHYL-, (3.BETA.,13.ALPHA.)-, 4A(2H)-PICENEMETHANOL, 1,3,4,5,6B,7,8,8A,9,10,11,12,12A,12B,13,14,14A,14B-OCTADECAHYDRO-10-HYDROXY-2,2,6B,9,9,12A,14A-HEPTAMETHYL-, (4AS-(4A.ALPHA.,6B.ALPHA.,8A.BETA.,10.ALPHA.,12A.ALPHA.,12B.BETA.,14A.BETA.,14B.ALPHA.))-, 4A(2H)-PICENEMETHANOL, 1,3,4,5,6B,7,8,8A,9,10,11,12,12A,12B,13,14,14A,14B-OCTADECAHYDRO-10-HYDROXY-2,2,6B,9,9,12A,14A-HEPTAMETHYL-, (4AS-(4Aalpha,6Balpha,8Abeta,10alpha,12Aalpha,12Bbeta,14Abeta,14Balpha))-, 8a-(hydroxymethyl)-4,4,6a,11,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Taraxerane triterpenoids |
| Deep Smiles | OC[C@@]CC=C[C@@][C@@H]6CCCC%10))C)C))))C)CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Sesterterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 810.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,4aR,6aR,6aS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O2 |
| Scaffold Graph Node Bond Level | C1=C2C(CCC3C2CCC2CCCCC23)C2CCCCC2C1 |
| Inchi Key | RJAKLUPHSBOQNU-GCHNNGBASA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | myricadiol, myricardiol |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | Myricadiol |
| Exact Mass | 442.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 442.7 |
| 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 |
| Inchi | InChI=1S/C30H50O2/c1-25(2)16-17-30(19-31)15-10-22-28(6)12-8-20-26(3,4)24(32)11-14-27(20,5)21(28)9-13-29(22,7)23(30)18-25/h10,20-21,23-24,31-32H,8-9,11-19H2,1-7H3/t20-,21+,23-,24-,27-,28+,29+,30-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]4(C3=CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)(C)C)O |
| 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 Luvunga Scandens (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9780387706375; ISBN:9788172360818 - 2. Outgoing r'ship
FOUND_INto/from Myrica Esculenta (Plant) Rel Props:Reference:ISBN:9788172363130 - 3. Outgoing r'ship
FOUND_INto/from Myrica Nagi (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Tamarix Aphylla (Plant) Rel Props:Reference:ISBN:9788185042145