Summary

IMPPAT Phytochemical identifier: IMPHY000467

Phytochemical name: Plumbazeylanone

Synonymous chemical names:
plumbazeylanone

External chemical identifiers:
CID:100947539

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Chemical structure information

SMILES:
O=C1c2cccc(c2C(=O)C2([C@H]1C[C@@]1([C@@]2(C)C(=O)c2c(C1=O)c(O)ccc2)C)C1=C(C)C(=O)c2c(C1=O)c(O)ccc2)O

InChI:
InChI=1S/C34H24O9/c1-14-25(28(40)22-15(26(14)38)7-4-10-19(22)35)34-18(27(39)16-8-5-11-20(36)23(16)31(34)43)13-32(2)30(42)24-17(9-6-12-21(24)37)29(41)33(32,34)3/h4-12,18,35-37H,13H2,1-3H3/t18-,32-,33+,34?/m0/s1

InChIKey:
ZNOZTOWEEVMYMJ-OEKPZDJWSA-N

DeepSMILES:
O=Ccccccc6C=O)C[C@H]%10C[C@@][C@@]5C)C=O)ccC6=O))cO)ccc6))))))))C))))C=CC)C=O)ccC6=O))cO)ccc6))))))))))))O

Functional groups:
CC1=C(C)C(=O)ccC1=O, cC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C23C(=O)c4ccccc4C(=O)C2CC2C(=O)c4ccccc4C(=O)C23)C(=O)c2ccccc21

Scaffold Graph/Node level:
OC1CC(C23C(O)C4CCCCC4C(O)C2CC2C(O)C4CCCCC4C(O)C23)C(O)C2CCCCC12

Scaffold Graph level:
CC1CC(C23C(C)C4CCCCC4C(C)C2CC2C(C)C4CCCCC4C(C)C23)C(C)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

ClassyFire Subclass: Naphthoquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Bisnaphthalenes, Naphthoquinones

NP-Likeness score: 1.13

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Chemical structure download