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Ferruginol

PubChem CID: 442027

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Compound Synonyms Ferruginol, 514-62-5, (+)-Ferruginol, trans-Ferruginol, N2CMM6X37M, (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol, 3-Phenanthrenol, 4b,5,6,7,8,8a,9,10-octahydro-4b,8,8-trimethyl-2-(1-methylethyl)-, (4bS,8aS)-, CHEBI:78274, abieta-8,11,13-trien-12-ol, UNII-N2CMM6X37M, CHEMBL197308, MEGxp0_000699, DTXSID20331722, Podocarpa-8,11,13-trien-12-ol, 13-isopropyl-, (4BS,8AS)-4B,5,6,7,8,8A,9,10-OCTAHYDRO-4B,8,8-TRIMETHYL-2-(1-METHYLETHYL)-3-PHENANTHRENOL, 3-PHENANTHRENOL, 4B,5,6,7,8,8A,9,10-OCTAHYDRO-4B,8,8-TRIMETHYL-2-(1-METHYLETHYL)-, (4BS-TRANS)-, AC1L9C4T, SureCN155580, SCHEMBL155580, 8,11,13-abietatrien-12-ol, ACon1_000701, DTXCID70282816, HY-N6033, 12-hydroxyabieta-8,11,13-triene, BDBM50483056, AKOS032948384, FF29416, FS-7565, DA-68969, CS-0032206, C09092, Abieta-9(11),8(14),12-trien-12-ol #, Q3743828, BRD-K27959543-001-01-3, (4bs,8as)-4b,8,8-trimethyl-2-propane-2-yl-5,6,7,8a,9,10-hexa hydrophenanthren-3-ol, (4BS,8AS)-4B,8,8-TRIMETHYL-2-(PROPAN-2-YL)-4B,5,6,7,8,8A,9,10-OCTAHYDROPHENANTHREN-3-OL
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1CCCCC12
Np Classifier Class Abietane diterpenoids, Podocarpane diterpenoids
Deep Smiles CCcccCC[C@@H][C@]c6cc%10O))))C)CCCC6C)C))))))))))))C
Heavy Atom Count 21.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2C(C1)CCC1CCCCC12
Classyfire Subclass Diterpenoids
Isotope Atom Count 0.0
Molecular Complexity 385.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P0C6X7, n.a.
Iupac Name (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 6.7
Gsk 4 400 Rule False
Molecular Formula C20H30O
Scaffold Graph Node Bond Level c1ccc2c(c1)CCC1CCCCC21
Prediction Swissadme 0.0
Inchi Key QXNWVJOHUAQHLM-AZUAARDMSA-N
Silicos It Class Moderately soluble
Fcsp3 0.7
Logs -6.082
Rotatable Bond Count 1.0
Logd 4.737
Synonyms (+)-ferruginol, ferruginol, trans-ferruginol
Esol Class Moderately soluble
Functional Groups cO
Compound Name Ferruginol
Prediction Hob Swissadme 0.0
Exact Mass 286.23
Formal Charge 0.0
Monoisotopic Mass 286.23
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 286.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -5.988774371428572
Inchi InChI=1S/C20H30O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h11-13,18,21H,6-10H2,1-5H3/t18-,20+/m0/s1
Smiles CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)O
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Diterpenoids