Ikshusterol
PubChem CID: 161816
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| Compound Synonyms | Ikshusterol, Hydroxysitosterol, 34427-61-7, stigmast-5-ene-3beta,7alpha-diol, (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol, (3beta,7alpha)-stigmast-5-ene-3,7-diol, 7alpha-Hydroxysitosterol, 7-hydroxysitosterol, SCHEMBL6360492, CHEBI:67594, DTXSID101034005, HY-N4017, AKOS040761859, FS-9783, CS-0024445, Stigmast-5-ene-3,7-diol, (3beta,7alpha)-, Stigmast-5-ene-3,7-diol, (3.beta.,7.alpha.)-, Q27136063, (1R,3AS,3BS,4S,7S,9AR,9BS,11AR)-1-[(2R,5R)-5-ETHYL-6-METHYLHEPTAN-2-YL]-9A,11A-DIMETHYL-1H,2H,3H,3AH,3BH,4H,6H,7H,8H,9H,9BH,10H,11H-CYCLOPENTA[A]PHENANTHRENE-4,7-DIOL, Stigmast-5-ene-3,7-diol (8CI), (3,7)-Stigmast-5-ene-3,7-diol, 3,7-Dihydroxystigmast-5-ene, 7-Hydroxy--sitosterol, 7-Hydroxysitosterol |
|---|---|
| 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)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Stigmastane steroids |
| Deep Smiles | CC[C@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6[C@H]O)C=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Stigmastanes and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 668.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H50O2 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3CCCC3C2C1 |
| Inchi Key | SXJVFYZNUGGHRG-GDDJFQTCSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 7alpha-hydroxysitosterol |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=CC, CO |
| Compound Name | Ikshusterol |
| Exact Mass | 430.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 430.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-27,30-31H,7-16H2,1-6H3/t19-,20-,22+,23-,24+,25+,26-,27+,28+,29-/m1/s1 |
| Smiles | CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Leucas Cephalotes (Plant) Rel Props:Reference:ISBN:9788171360536