(3beta,16beta,18alpha,19alpha)-Urs-20-ene-3,16,30-triol
PubChem CID: 101281206
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| Compound Synonyms | 71876-59-0, DTXSID801272214, (3beta,16beta,18alpha,19alpha)-Urs-20-ene-3,16,30-triol, (3I(2),16I(2),18I+/-,19I+/-)-Urs-20-ene-3,16,30-triol, (3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-diol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Ursane and Taraxastane triterpenoids |
| Deep Smiles | OCC=CC[C@][C@H][C@@H]6C))[C@H]CC[C@H][C@@][C@@]6C[C@@H]%10O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 832.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O3 |
| Scaffold Graph Node Bond Level | C1=CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Inchi Key | IWSSUQMYGYYLOJ-LKFLZPLESA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | heliantriol f |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | (3beta,16beta,18alpha,19alpha)-Urs-20-ene-3,16,30-triol |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H50O3/c1-18-19(17-31)10-13-28(5)24(33)16-30(7)20(25(18)28)8-9-22-27(4)14-12-23(32)26(2,3)21(27)11-15-29(22,30)6/h10,18,20-25,31-33H,8-9,11-17H2,1-7H3/t18-,20-,21+,22-,23+,24+,25-,27+,28-,29-,30-/m1/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@@H]([C@]2(CC=C1CO)C)O)C)C)(C)C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084