Summary

IMPPAT Phytochemical identifier: IMPHY007226

Phytochemical name: 16-O-Methylcafestol

Synonymous chemical names:
10-o-methylcafestol, 16-o-methylcafestol

External chemical identifiers:
CID:68103163, ZINC:ZINC000071769612, SureChEMBL:SCHEMBL10307383, MolPort-044-561-683

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Chemical structure information

SMILES:
CO[C@]1(CO)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)c2ccoc2CC1)C

InChI:
InChI=1S/C21H30O3/c1-19-8-6-17-15(7-10-24-17)16(19)5-9-20-11-14(3-4-18(19)20)21(12-20,13-22)23-2/h7,10,14,16,18,22H,3-6,8-9,11-13H2,1-2H3/t14-,16-,18+,19-,20+,21+/m1/s1

InChIKey:
BDVVNPOGDNWUOI-GVOJMRIRSA-N

DeepSMILES:
CO[C@]CO))C[C@]C[C@H]5CC[C@H]6[C@][C@H]CC%10))cccoc5CC9))))))))C

Functional groups:
CO, COC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c(o1)CCC1C2CCC23CCC(CCC12)C3

Scaffold Graph/Node level:
C1CC2C(CCC3C2CCC24CCC(CCC32)C4)O1

Scaffold Graph level:
C1CC2CCC3C(CCC45CCC(CCC34)C5)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Kaurane and Phyllocladane diterpenoids, Norkaurane diterpenoids

NP-Likeness score: 3.129

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Chemical structure download