Summary

IMPPAT Phytochemical identifier: IMPHY001732

Phytochemical name: Dihydroisomorellin

Synonymous chemical names:
dihydroisomorellin

External chemical identifiers:
CID:16078255, ChEMBL:CHEMBL3809753

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Chemical structure information

SMILES:
O=C/C(=C/C[C@@]12OC(C3[C@@]42Oc2c(CC=C(C)C)c5OC(C)(C)C=Cc5c(c2C(=O)C4C[C@H](C1=O)C3)O)(C)C)/C

InChI:
InChI=1S/C33H38O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,16,19,22-23,35H,9,13-15H2,1-7H3/b18-10+/t19-,22?,23?,32+,33-/m0/s1

InChIKey:
ORNMPVMTDJIPQS-NXABCWRFSA-N

DeepSMILES:
O=C/C=C/C[C@]OCC[C@]5OccCC=CC)C))))cOCC)C)C=Cc6cc%10C=O)C%14C[C@H]C%21=O))C%18))))))O)))))))))))))C)C))))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2cc3c(cc2OC24C5COC2C(=O)C(C5)CC14)OCC=C3

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: Terpenoids

NP Classifier Superclass: Meroterpenoids

NP-Likeness score: 3.551

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Chemical structure download