Summary

IMPPAT Phytochemical identifier: IMPHY006884

Phytochemical name: (1S,2R,5R,9R,12R,13S,18R)-5-ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one

Synonymous chemical names:
momilactone b

External chemical identifiers:
CID:11580753, ZINC:ZINC000035857654

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Chemical structure information

SMILES:
C=C[C@]1(C)CC[C@@H]2C(=C[C@@H]3[C@@H]4[C@@]52CC[C@](OC5)([C@@]4(C(=O)O3)C)O)C1

InChI:
InChI=1S/C20H26O4/c1-4-17(2)6-5-13-12(10-17)9-14-15-18(3,16(21)24-14)20(22)8-7-19(13,15)11-23-20/h4,9,13-15,22H,1,5-8,10-11H2,2-3H3/t13-,14-,15+,17-,18+,19+,20+/m1/s1

InChIKey:
SONPFFIKLYCKOY-YCLZOZFNSA-N

DeepSMILES:
C=C[C@]C)CC[C@@H]C=C[C@@H][C@@H][C@]6CC[C@]OC6))[C@@]6C=O)O9))C))O))))))))C6

Functional groups:
C=CC, CC(C)=CC, COC(C)=O, CO[C@@](C)(C)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2C=C3CCCCC3C34CCC(OC3)C1C24

Scaffold Graph/Node level:
OC1OC2CC3CCCCC3C34CCC(OC3)C1C24

Scaffold Graph level:
CC1CC2CC3CCCCC3C34CCC(CC3)C1C24

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Pimarane and Isopimarane diterpenoids

NP-Likeness score: 3.836

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Chemical structure download