Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 03:30:57 UTC
Update Date2022-08-31 06:33:32 UTC
Metabolite IDMMDBc0011768
Metabolite Identification
Common NameAnthcolorin C
Description1-(1,1-Dimethylallyl)-3alpha-[[(4aalpha,10aalpha)-3alpha-(1-hydroxy-1-methylethyl)dodecahydro-6abeta,10bbeta-dimethyl-7-methylene-1H-naphtho[2,1-b]pyran-8alpha-yl]methyl]-1H-indole-2(3H)-one belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Based on a literature review very few articles have been published on 1-(1,1-Dimethylallyl)-3alpha-[[(4aalpha,10aalpha)-3alpha-(1-hydroxy-1-methylethyl)dodecahydro-6abeta,10bbeta-dimethyl-7-methylene-1H-naphtho[2,1-b]pyran-8alpha-yl]methyl]-1H-indole-2(3H)-one.
Structure
Synonyms
ValueSource
1-(1,1-Dimethylallyl)-3a-[[(4aalpha,10aalpha)-3a-(1-hydroxy-1-methylethyl)dodecahydro-6abeta,10bbeta-dimethyl-7-methylene-1H-naphtho[2,1-b]pyran-8a-yl]methyl]-1H-indole-2(3H)-oneGenerator
1-(1,1-Dimethylallyl)-3α-[[(4aalpha,10aalpha)-3α-(1-hydroxy-1-methylethyl)dodecahydro-6abeta,10bbeta-dimethyl-7-methylene-1H-naphtho[2,1-b]pyran-8α-yl]methyl]-1H-indole-2(3H)-oneGenerator
Molecular FormulaC33H47NO3
Average Mass505.743
Monoisotopic Mass505.355594377
IUPAC Name(3R)-3-{[(3R,4aS,6aS,8S,10aR,10bS)-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-7-methylidene-dodecahydro-1H-naphtho[2,1-b]pyran-8-yl]methyl}-1-(2-methylbut-3-en-2-yl)-2,3-dihydro-1H-indol-2-one
Traditional Name(3R)-3-{[(3R,4aS,6aS,8S,10aR,10bS)-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-7-methylidene-decahydronaphtho[2,1-b]pyran-8-yl]methyl}-1-(2-methylbut-3-en-2-yl)-3H-indol-2-one
CAS Registry NumberNot Available
SMILES
[H][C@]1(C[C@]2([H])CC[C@]3([H])[C@](C)(CC[C@]4([H])O[C@]([H])(CC[C@@]34C)C(C)(C)O)C2=C)C(=O)N(C2=CC=CC=C12)C(C)(C)C=C
InChI Identifier
InChI=1S/C33H47NO3/c1-9-30(3,4)34-25-13-11-10-12-23(25)24(29(34)35)20-22-14-15-26-32(7,21(22)2)18-17-28-33(26,8)19-16-27(37-28)31(5,6)36/h9-13,22,24,26-28,36H,1-2,14-20H2,3-8H3/t22-,24+,26+,27+,28-,32+,33-/m0/s1
InChI KeyQWTTYYHQARGNPV-QOTDWUPPSA-N