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Crinamin

PubChem CID: 73620

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Compound Synonyms Crinamine, 639-41-8, Crinamin, (+)-crinamine, CHEBI:3914, CHEMBL516991, (1S,13S,15R,18R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol, NSC 88421, DTXSID701318712, BDBM50607892, C08525, Q27106242, (3alpha,5alpha,11R,13beta,19alpha)-1, 2-Didehydro-3-methoxycrinan-11-ol, 4abeta,5alpha,11balpha-Crinan-12-ol, 1,2-didehydro-3alpha-methoxy-, (12S)-, Crinan-11-ol, 1,2-didehydro-3-methoxy-, (3alpha,5alpha,11R,13beta,19alpha)-, (3R,4aS,5S,11bS,12R)-3-Methoxy-3,4,4a,6-tetrahydro-11b,5-ethano[1,3]dioxolo[4,5-j]phenanthridin-12-ol
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 51.2
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CC2CC3CC4CCC5(CCCCC45)C3CC2C1
Np Classifier Class Amarylidaceae alkaloids, Isoquinoline alkaloids
Deep Smiles CO[C@H]C=C[C@][C@H]C6)NC[C@@H]5O)))Ccc6ccOCOc5c9
Heavy Atom Count 22.0
Classyfire Class Amaryllidaceae alkaloids
Scaffold Graph Node Level C1CCC23CCN(CC4CC5OCOC5CC42)C3C1
Classyfire Subclass Crinine- and haemanthamine-type amaryllidaceae alkaloids
Isotope Atom Count 0.0
Molecular Complexity 497.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id n.a.
Iupac Name (1S,13S,15R,18R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Xlogp 1.3
Gsk 4 400 Rule True
Molecular Formula C17H19NO4
Scaffold Graph Node Bond Level C1=CC23CCN(Cc4cc5c(cc42)OCO5)C3CC1
Prediction Swissadme 1.0
Inchi Key YGPRSGKVLATIHT-SPOWBLRKSA-N
Silicos It Class Soluble
Fcsp3 0.5294117647058824
Logs -2.201
Rotatable Bond Count 1.0
Logd 0.971
Synonyms (+)-crinamine, crinamin, crinamine
Esol Class Soluble
Functional Groups CC=CC, CN(C)C, CO, COC, c1cOCO1
Compound Name Crinamin
Prediction Hob Swissadme 1.0
Exact Mass 301.131
Formal Charge 0.0
Monoisotopic Mass 301.131
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 301.34
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -2.644238581818182
Inchi InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15-,16-,17-/m0/s1
Smiles CO[C@@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2CC4=CC5=C(C=C34)OCO5)O
Nring 5.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Tyrosine alkaloids