9,19-Cyclolanost-24-en-26-oic acid, 3,11,15-trihydroxy-, (3beta,11alpha,15alpha,24E)-
PubChem CID: 42608287
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| Compound Synonyms | 60877-02-3, Ananasic acid, DTXSID501145036, 5-Fluoro-2'-deoxy-3'-thiacytidine [FDA 233A], 3b,11a,15a-Trihydroxycycloart-24E-en-26-oic acid, 9,19-Cyclolanost-24-en-26-oic acid, 3,11,15-trihydroxy-, (3beta,11alpha,15alpha,24E)-, 9,19-Cyclolanost-24-en-26-oic acid, 3,11,15-trihydroxy-, (3I(2),11I+/-,15I+/-,24E)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | C[C@@H][C@H]C[C@@H][C@@][C@]5C)C[C@@H]O)[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C))O))))CC/C=C/C=O)O))C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Classyfire Subclass | Cycloartanols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 926.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (E,6R)-2-methyl-6-[(1R,3R,6S,8R,11S,12S,13S,15R,16R,18R)-6,13,18-trihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Cycloartanols and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O5 |
| Scaffold Graph Node Bond Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Inchi Key | ITIWNCJDHYQADX-MYPSPUFHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | Ananasate, 3beta,11alpha,15alpha-Trihydroxycycloart-24-en-26-Oic acid, 3Β,11α,15α-trihydroxycycloart-24-en-26-Oic acid, (2E,6R)-2-Methyl-6-[(1R,3R,6S,8R,11S,12S,13S,15R,16R,18R)-6,13,18-trihydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0,.0,.0,]octadecan-15-yl]hept-2-enoate, ananasic acid, ananasic acid (3β, 11α, 15α-trihydroxy-cycloart-24-en-26-oic acid), ananasic-acid |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(C)C(=O)O, CO |
| Compound Name | 9,19-Cyclolanost-24-en-26-oic acid, 3,11,15-trihydroxy-, (3beta,11alpha,15alpha,24E)- |
| Kingdom | Organic compounds |
| Exact Mass | 488.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 488.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H48O5/c1-17(8-7-9-18(2)25(34)35)19-14-23(32)28(6)21-11-10-20-26(3,4)22(31)12-13-29(20)16-30(21,29)24(33)15-27(19,28)5/h9,17,19-24,31-33H,7-8,10-16H2,1-6H3,(H,34,35)/b18-9+/t17-,19-,20+,21+,22+,23+,24-,27-,28-,29-,30+/m1/s1 |
| Smiles | C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(C[C@H]([C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)O)C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Cycloartanols and derivatives |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ananas Comosus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279