3,21-Dihydroxy-14-serraten-16-one
PubChem CID: 21589494
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| Compound Synonyms | 24513-51-7, 3,21-Dihydroxy-14-serraten-16-one, 5H-Cyclohepta[1,2-a:5,4-a']dinaphthalen-5-one, 1,2,3,4,4a,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-eicosahydro-3,11-dihydroxy-4,4,7a,10,10,13a,15b-heptamethyl-, (3R,4aR,7aS,9aR,11R,13aR,13bS,15aS,15bR)- (9CI), (1S,6R,8R,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one, 16-Oxodiepiserratenediol, 3alpha,21beta-Dihydroxyserrat-14-en-16-one, AKOS032962311, FS-9649 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCC4CCCCC4C3CCC2C2CCCCC12 |
| Np Classifier Class | Serratane triterpenoids |
| Deep Smiles | O=CC=CC[C@]C)CC[C@@H][C@][C@H]6CC[C@@H]%11[C@@][C@@H]%15CC)C)[C@@H]CC6))O))))C))))))C)CC[C@H]C6C)C))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CC3CCC4CCCCC4C3CCC2C2CCCCC12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 870.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,6R,8R,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O3 |
| Scaffold Graph Node Bond Level | O=C1C=C2CC3CCC4CCCCC4C3CCC2C2CCCCC12 |
| Inchi Key | VNOKAWVKCFUZGK-PLTMNBINSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | (3alpha,21beta)-3,21-dihydroxy-14-serraten-16-one |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=CC(C)=O, CO |
| Compound Name | 3,21-Dihydroxy-14-serraten-16-one |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H48O3/c1-26(2)21-10-13-28(5)17-18-16-20(31)25-27(3,4)24(33)11-14-29(25,6)19(18)8-9-22(28)30(21,7)15-12-23(26)32/h16,19,21-25,32-33H,8-15,17H2,1-7H3/t19-,21-,22-,23+,24+,25-,28-,29+,30-/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC(=O)[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)(CC[C@H](C3(C)C)O)C |
| 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 Lycopodium Clavatum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729