12-Ursene-3,16,22-triol
PubChem CID: 46872956
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| Compound Synonyms | 12-Ursene-3,16,22-triol, 1242085-06-8, (3S,4aR,6aR,6bS,8S,8aR,9S,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8,9-triol, Urs-12-ene-3,16,22-triol, (3beta,16beta,22alpha)-, AKOS032961744, FS-10257, Urs-12-ene-3,16,22-triol, (3,16,22)- |
|---|---|
| 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 | C[C@@H]C[C@H]O)[C@][C@@H][C@H]6C))C=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 | 847.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3S,4aR,6aR,6bS,8S,8aR,9S,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8,9-triol |
| 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=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Inchi Key | BEGONBGYCMTFIR-RZAVEIDBSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 12-ursene-3,6,21-triol |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | 12-Ursene-3,16,22-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 | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H50O3/c1-17-15-23(32)30(8)24(33)16-29(7)19(25(30)18(17)2)9-10-21-27(5)13-12-22(31)26(3,4)20(27)11-14-28(21,29)6/h9,17-18,20-25,31-33H,10-16H2,1-8H3/t17-,18+,20+,21-,22+,23+,24+,25+,27+,28-,29-,30-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@]2([C@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)O)C)O |
| 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 Calendula Officinalis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279