Rohitukine
PubChem CID: 13422573
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| Compound Synonyms | Rohitukine, 71294-60-5, 5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-methylchromen-4-one, CHEBI:156498, DTXSID70540347, 5,7-Dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-methyl-4H-1-benzopyran-4-one, 5,7-dihydroxy-2-methyl-8-(4-(3-hydroxy-1-methyl)-piperidinyl)-4H-1-benzopyran-4-one, 5,7-Dihydroxy-8-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]-2-methylchromen-4-one, 5,7-Dihydroxy-8-((3S,4R)-3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-4H-chromen-4-one, 5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-methyl-4H-chromen-4-one, NSC623611, 5,7-dihydroxy-8-((3S,4R)-3-hydroxy-1-methylpiperidin-4-yl)-2-methylchromen-4-one, 5,7-Dihydroxy-8-((3S,4R)-3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-4H-1-benzopyran-4-one, CHEMBL1077604, SCHEMBL23718142, DTXCID80491134, MOCVYVBNJQIVOV-TVQRCGJNSA-N, BDBM50189885, AKOS040749359, 5,7-Dihydroxy-8-[(3R,4S)-3-hydroxy-1-methyl-4-piperidinyl)-2-methyl-4H-chromen-4-one, 5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-4-piperidyl]-2-methyl-chromen-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2C1CCCC2C1CCCCC1 |
| Np Classifier Class | Chromones |
| Deep Smiles | CNCC[C@@H][C@@H]C6)O))ccO)cccc6ocC)cc6=O)))))))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Piperidines |
| Scaffold Graph Node Level | OC1CCOC2C1CCCC2C1CCNCC1 |
| Classyfire Subclass | Phenylpiperidines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 479.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P49760, Q9H422, Q9H2X6, Q86Z02, Q9NZJ5, O00418, Q96SB4, Q86V86, Q9P1W9, P11309, Q9UHD2, Q14164, O14920, Q9HC98, P51955, O43781, Q92630, Q13627, Q5TCY1, P19784, P48730, P78368, Q9BXA7, Q9Y2K2, O14965, Q9H0K1, O60285, Q14680, Q8IWQ3, Q8TDC3, Q96L34, P27448, Q7KZI7, Q9P0L2, Q9UGI9, Q15831, Q9UKI8, Q96GD4, P53350, P50750, P20248, P49841, O96017, O14757, P53355, Q16816, Q15746, Q14012, Q96RR4, Q8IW41, Q16644, P49137, Q9HBH9, Q9BUB5, O75582, Q9BYT3, Q15139, Q05513, P05129, P17252, Q16513, Q62868, P23443, O00141, P31751, P31749, O15530, Q15349, Q15418, Q8TD08, O15264, P53778, Q15759, Q16539, P53779, P45984, P45983, P27361, P28482, P52564, P36507, Q02750, n.a., Q13177, O96013, Q9P286, Q9NQU5, Q13188, Q9Y6E0, Q9P289, P35557, Q8N4C8, Q13233, Q16584, Q15569, Q7L7X3, Q99683, O43318, P51617, Q9NWZ3, O43353, O95747, P33981, O75716, Q9H4A3, P12931, P06239, P41240, P07947, P00519, Q06187, O60674, P43405, P43403, Q02763, Q13882, P29317, P54764, P54762, P29323, P54753, P54760, P11362, Q15303, P08069, P06213, P14616, P04629, Q16832, P35968 |
| Iupac Name | 5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-methylchromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H19NO5 |
| Scaffold Graph Node Bond Level | O=c1ccoc2c(C3CCNCC3)cccc12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MOCVYVBNJQIVOV-TVQRCGJNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4375 |
| Logs | -2.491 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.613 |
| Synonyms | rohitukine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, c=O, cO, coc |
| Compound Name | Rohitukine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 305.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 305.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 305.32 |
| 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 | -2.362509636363636 |
| Inchi | InChI=1S/C16H19NO5/c1-8-5-10(18)15-12(20)6-11(19)14(16(15)22-8)9-3-4-17(2)7-13(9)21/h5-6,9,13,19-21H,3-4,7H2,1-2H3/t9-,13+/m0/s1 |
| Smiles | CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)[C@H]3CCN(C[C@H]3O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Chromanes |
- 1. Outgoing r'ship
FOUND_INto/from Aphanamixis Polystachya (Plant) Rel Props:Reference:ISBN:9788172360818; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Dysoxylum Acutangulum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dysoxylum Binectariferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Dysoxylum Gotadhora (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/22512551