Summary

IMPPAT Phytochemical identifier: IMPHY010202

Phytochemical name: Penduline

Synonymous chemical names:
penduline

External chemical identifiers:
CID:179472

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Chemical structure information

SMILES:
COc1cc2CCN([C@@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(c(c2)Oc2cc(C3)ccc2)O)C)cc(c1OC)OC)C

InChI:
InChI=1S/C37H40N2O6/c1-38-13-11-24-19-32(41-3)33-21-27(24)28(38)16-22-7-6-8-26(15-22)44-31-18-23(9-10-30(31)40)17-29-35-25(12-14-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-10,15,18-21,28-29,40H,11-14,16-17H2,1-5H3/t28-,29-/m0/s1

InChIKey:
LKECRKCAEKJIGY-VMPREFPWSA-N

DeepSMILES:
COcccCCN[C@@H]c6cc%10OcccCCN[C@H]6Ccccccc6)OcccC%23)ccc6))))))))O)))))))C))))ccc6OC)))OC))))))))))))C

Functional groups:
CN(C)C, cO, cOC, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2cc(c1)Oc1cccc(c1)CC1NCCc3cccc(c31)Oc1ccc3c(c1)C(C2)NCC3

Scaffold Graph/Node level:
C1CC2CC(C1)OC1CCCC(C1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31

Scaffold Graph level:
C1CC2CC3CCCC(C3)CC3CCCC4CCCC(CC5CCC6CCCC(CC(C1)C2)C6C5)C43

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Ethers

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.894

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Chemical structure download