Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012282

Phytochemical name: Pyranomammea B

Synonymous chemical names:
Pyranomammea B, pyranomammea b

External chemical identifiers:
CID:CID_131752522, ChEBI:CHEBI:175950

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Chemical structure information

SMILES:
CCCc1cc(=O)oc2c1c(O)c1CC(O)C(Oc1c2C(=O)C(CC)C)(C)C

InChI:
InChI=1S/C22H28O6/c1-6-8-12-9-15(24)27-21-16(12)19(26)13-10-14(23)22(4,5)28-20(13)17(21)18(25)11(3)7-2/h9,11,14,23,26H,6-8,10H2,1-5H3

InChIKey:
IWAUBOJXTGEZNN-UHFFFAOYSA-N

DeepSMILES:
CCCccc=O)occ6cO)cCCO)COc6c%10C=O)CCC))C))))))C)C

Functional groups:
c=O, coc, cO, CO, cOC, cC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3c(cc2o1)OCCC3

Scaffold Graph/Node level:
OC1CCC2CC3CCCOC3CC2O1

Scaffold Graph level:
CC1CCC2CC3CCCCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Pyranocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Pyranocoumarins, Simple coumarins

NP-Likeness score: 2.189

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Chemical structure download