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Verticine

PubChem CID: 131900

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Compound Synonyms Peimine, 23496-41-5, Verticine, Wanpeinine A, 34QDF8UFSY, 107299-20-7, Cevane-3,6,20-triol, (3beta,5alpha,6alpha)-, VERTICINE [MI], (1R,2S,6S,9S,10S,11S,14S,15S,17S,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol, 5.alpha.-Cevane-3.beta.,6.alpha.,20-triol, 6.ALPHA.-DIHYDROISOIMPERIALINE, Cevane-3,6,20-triol, (3.beta.,5.alpha.,6.alpha.)-, (3beta,5alpha,6alpha)-Cevane-3,6,20-triol, Wanpeinine-A, (3S,4aS,5S,6aS,6bS,8aS,9S,9aS,12S,15aS,15bR,16aS,16bR)-9,12,16b-Trimethyltetracosahydrobenzo[4,5]indeno[1,2-h]pyrido[1,2-b]isoquinoline-3,5,9-triol, Verticine, Dihydroisoimperialine, UNII-34QDF8UFSY, cevane-3beta,6alpha,20-triol ethanol hydrate, 5,14-Cevanine-3,6,20-triol, (1R,2S,6S,9S,10S,11S,14S,15S,17S,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo(12.11.0.02,11.04,9.015,24.018,23)pentacosane-10,17,20-triol, Cevane-3,6,20-triol, (3ss,5a,6a)-, 5a-Cevane-3ss,6a,20-triol (8CI), Verticine (6CI,7CI), (3ss,5a,6a)-Cevane-3,6,20-triol, Dihydroisoimperialine, Peimine, Peimine,(S), MFCD02259442, Verticine (Peimine), SCHEMBL336637, CHEBI:9970, Peimine, >=98% (HPLC), 5alpha,14alpha,22beta-Cevanine-3beta,6alpha,20beta-triol, 6ALPHA-DIHYDROISOIMPERIALINE, HY-N0212, s9281, AKOS025311477, AC-7969, CCG-269025, CS-3731, FP73773, BS-16581, 1ST158089, NS00114136, P2610, 5ALPHA-CEVANE-3BETA,6ALPHA,20-TRIOL, (3 beta,5 alpha,6 alpha)-cevane-3,6,20-triol, Q27108541, Cevane-3,6,20-triol, (3beta,5alpha,6alpha,22beta)-, Cevane-3,6,20-triol, (3beta,5alpha,6alpha,25alpha)-
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 63.9
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2CC3C(CCC4C3CC3C5CCCCC5CCC34)CC2C1
Np Classifier Class Steroidal alkaloids
Deep Smiles O[C@H]CC[C@][C@H]C6)[C@@H]O)C[C@@H][C@@H]6C[C@@H][C@H]5CC[C@H][C@H]6CNC[C@@H]C)CC[C@H]6[C@@]%10C)O)))))))))))))))))))))C
Heavy Atom Count 31.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level C1CCC2C(C1)CCC1C2CC2C3CN4CCCCC4CC3CCC21
Classyfire Subclass Steroidal alkaloids
Isotope Atom Count 0.0
Molecular Complexity 715.0
Database Name imppat_phytochem;pubchem
Defined Atom Stereocenter Count 13.0
Iupac Name (1R,2S,6S,9S,10S,11S,14S,15S,17S,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.1
Gsk 4 400 Rule False
Molecular Formula C27H45NO3
Scaffold Graph Node Bond Level C1CCC2C(C1)CCC1C2CC2C3CN4CCCCC4CC3CCC21
Inchi Key IUKLSMSEHKDIIP-BZMYINFQSA-N
Silicos It Class Soluble
Rotatable Bond Count 0.0
Synonyms peimine, verticine
Esol Class Moderately soluble
Functional Groups CN(C)C, CO
Compound Name Verticine
Exact Mass 431.34
Formal Charge 0.0
Monoisotopic Mass 431.34
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 431.7
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Inchi InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,24-,25-,26+,27-/m0/s1
Smiles C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)(C)O
Np Classifier Biosynthetic Pathway Alkaloids, Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Pseudoalkaloids

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