CHEBI:125500 - (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(phenylmethylene)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one

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ChEBI Name (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(phenylmethylene)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one
ChEBI ID CHEBI:125500
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C27H27NO4
Net Charge 0
Average Mass 429.509
Monoisotopic Mass 429.19401
InChI InChI=1S/C27H27NO4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17/h1-5,8-9,12,17,21,25,29,31H,6-7,10-11,13-15H2/t21-,25+,26+,27-/m1/s1
InChIKey WXOUFNFMPVMGFZ-NVSKSXHLSA-N
SMILES C1CC1CN2CC[C@]34[C@@H]5C(=O)C(=CC6=CC=CC=C6)C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O
Roles Classification
Biological Role(s): xenobiotic
A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means.
(via phenanthrenes )
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ChEBI Ontology
Outgoing (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(phenylmethylene)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one (CHEBI:125500) is a phenanthrenes (CHEBI:25961)
Manual Xref Database
LSM-37004 LINCS
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