Summary

IMPPAT Phytochemical identifier: IMPHY001733

Phytochemical name: Desoxymorellin

Synonymous chemical names:
desoxymorellin

External chemical identifiers:
CID:16078248, ChEMBL:CHEMBL3809306

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Chemical structure information

SMILES:
CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1O[C@@]13C(=C[C@H]4CC1C(O[C@]3(CC=C(C)C)C4=O)(C)C)C2=O)O)C

InChI:
InChI=1S/C33H38O6/c1-17(2)9-10-21-27-20(12-13-30(5,6)37-27)25(34)24-26(35)22-15-19-16-23-31(7,8)39-32(29(19)36,14-11-18(3)4)33(22,23)38-28(21)24/h9,11-13,15,19,23,34H,10,14,16H2,1-8H3/t19-,23?,32+,33-/m0/s1

InChIKey:
VZQQLPACAVHZQT-JTMUNMDNSA-N

DeepSMILES:
CC=CCccOCC)C)C=Cc6ccc%10O[C@@]C=C[C@H]CC6CO[C@]9CC=CC)C))))C7=O))))C)C))))))C6=O)))))))O)))))))))))C

Functional groups:
CC(C)=O, CC=C(C)C, COC, cC(=O)C(C)=CC, cC=CC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2=CC3CC4COC(C3=O)C24Oc2cc3c(cc21)C=CCO3

Scaffold Graph/Node level:
OC1C2CC3CCCOC3CC2OC23C4COC2C(O)C(C4)CC13

Scaffold Graph level:
CC1C2CC3CCC1C31CC3CC4CCCCC4CC3C(C)C1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Xanthones

NP Classifier Class: Plant xanthones

NP-Likeness score: 3.616

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Chemical structure download