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7-Hydroxymitragynine

PubChem CID: 44301524

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Compound Synonyms 7-Hydroxymitragynine, 7-Hydroxy Mitragynine, 174418-82-7, Mitragynine hydroxyindolenine, CHEMBL61630, 2T3TWA75R0, methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate, 7-hydroxy-mitragynine, UNII-2T3TWA75R0, 9-Methoxycorynantheidine hydroxyindolenine, SCHEMBL11986821, DTXSID20903988, CHEBI:180536, BDBM50474153, FH74974, NCGC00488460-01, PD057019, METHOXYCORYNANTHEIDINE HYDROXYINDOLENINE, 7-Hydroxymitragynine 100 microg/mL in Methanol, Q4642872, 7-Hydroxy Mitragynine (100 mg/mL in 0.1 N Ammonia in Methanol), INDOLO(2,3-A)QUINOLIZINE-2-ACETIC ACID, 3-ETHYL-1,2,3,4,6,7,7A,12B-OCTAHYDRO-7A-HYDROXY-8-METHOXY-.ALPHA.-(METHOXYMETHYLENE)-, METHYL ESTER, (.ALPHA.E,2S,3S,7AS,12BS)-
Topological Polar Surface Area 80.6
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 30.0
Isotope Atom Count 0.0
Molecular Complexity 722.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id P97266, P41143, P41144, P41145, P18089, P08913, P25100, P35368, P35348, P35372, P41146, P32300, P33534, P42866
Iupac Name methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
Prediction Hob 1.0
Target Id NPT271, NPT272, NPT145
Xlogp 2.3
Molecular Formula C23H30N2O5
Prediction Swissadme 1.0
Inchi Key RYENLSMHLCNXJT-CYXFISRXSA-N
Fcsp3 0.5652173913043478
Logs -4.17
Rotatable Bond Count 6.0
Logd 3.103
Compound Name 7-Hydroxymitragynine
Prediction Hob Swissadme 1.0
Exact Mass 414.215
Formal Charge 0.0
Monoisotopic Mass 414.215
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 414.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 1.0
Esol -3.592012400000001
Inchi InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(27)20-17(7-6-8-19(20)29-3)24-21(23)18(25)11-15(14)16(13-28-2)22(26)30-4/h6-8,13-15,18,27H,5,9-12H2,1-4H3/b16-13+/t14-,15+,18+,23+/m1/s1
Smiles CC[C@@H]1CN2CC[C@]3(C(=NC4=C3C(=CC=C4)OC)[C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)O
Nring 4.0
Defined Bond Stereocenter Count 1.0