This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Neoruscogenin

PubChem CID: 9910474

Connections displayed (default: 10).
Loading graph...

Compound Synonyms Neoruscogenin, 17676-33-4, 25(27)-Dehydroruscogenin, Spirosta-5,25(27)-diene-1,3-diol, (1beta,3beta)-, D4E4KC2TUK, Spirosta-5,25(27)-diene-1beta,3beta-diol, delta5-Convallamarogenin, EINECS 241-660-1, (1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol, Spirosta-5,25(27)-diene-1,3-diol, (1.beta.,3.beta.)-, Spirosta-5,25(27)-dien-1beta,3beta-diol, (1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-7,9,13-trimethyl-5'-methylidenespiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-oxane)-14,16-diol, C27H40O4, Spirosta-5,25(27)-diene-1?,3?-diol, (1?,3?)-Spirosta-5,25(27)-diene-1,3-diol, 25(27)-Dehydroruscogenin, , Spirosta-5,25(27)-diene-1,3-diol, (1b,3b)-, MFCD00210534, Neoruscogenin (Standard), UNII-D4E4KC2TUK, NEORUSCOGENIN [INCI], HY-N2253R, ALTRINCJVPIQNK-NHIXJPGBSA-N, CHEBI:228892, HY-N2253, LMST01080048, s2654, FN09564, AC-34907, DA-48630, MS-27595, CS-0019582, (1beta,3beta)-Spirosta-5,25(27)-dien-1,3-diol, 1 beta,3 beta,25S-spirosta-5,25(27)-diene-1,3-diol, (1'S,2R,2'S,4'S,7'S,8'R,9'S,12'S,13'R,14'R,16'R)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0(2),?.0?,?.0(1)(3),(1)?]icosan]-18'-ene-14',16'-diol, 241-660-1
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 58.9
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2
Np Classifier Class Spirostane steroids
Deep Smiles O[C@H]C[C@@H]O)[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CCC=C)CO6)))))))))))C))))))))C6))C
Heavy Atom Count 31.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level CC1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 820.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name (1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.1
Gsk 4 400 Rule False
Molecular Formula C27H40O4
Scaffold Graph Node Bond Level C=C1CCC2(CC3C(CC4C3CCC3C5CCCCC5=CCC34)O2)OC1
Prediction Swissadme 0.0
Inchi Key ALTRINCJVPIQNK-NHIXJPGBSA-N
Silicos It Class Soluble
Fcsp3 0.8518518518518519
Logs -4.965
Rotatable Bond Count 0.0
Logd 3.486
Synonyms neoruscogenin
Esol Class Moderately soluble
Functional Groups C=C(C)C, CC=C(C)C, CO, CO[C@@](C)(C)OC
Compound Name Neoruscogenin
Prediction Hob Swissadme 0.0
Exact Mass 428.293
Formal Charge 0.0
Monoisotopic Mass 428.293
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 428.6
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
Esol -5.061500600000001
Inchi InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,16,18-24,28-29H,1,6-14H2,2-4H3/t16-,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1
Smiles C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O)O)C)C)O[C@]16CCC(=C)CO6
Nring 6.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Steroids