Summary

IMPPAT Phytochemical identifier: IMPHY012495

Phytochemical name: Pygmaeocin A

Synonymous chemical names:
pygmaeocin a

External chemical identifiers:
CID:365926

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Chemical structure information

SMILES:
O=C1Oc2c(O)c(cc3c2[C@](C1)(C)C1[C@H](C3=O)OC(=O)C1(C)C)C(C)C

InChI:
InChI=1S/C20H22O6/c1-8(2)9-6-10-12-15(13(9)22)25-11(21)7-20(12,5)17-16(14(10)23)26-18(24)19(17,3)4/h6,8,16-17,22H,7H2,1-5H3/t16-,17?,20+/m0/s1

InChIKey:
BRVFBXOJAHGUQS-YKBQRGLWSA-N

DeepSMILES:
O=COccO)cccc6[C@]C%10)C)C[C@H]C6=O))OC=O)C5C)C))))))))))CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2c3c(cccc3C(=O)C3OC(=O)CC32)O1

Scaffold Graph/Node level:
OC1CC2C3CC(O)OC3C(O)C3CCCC(O1)C32

Scaffold Graph level:
CC1CC2C(C)C3CCCC4CC(C)CC(C2C1)C43

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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: Secoabietane diterpenoids

NP-Likeness score: 2.405

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Chemical structure download