Summary

IMPPAT Phytochemical identifier: IMPHY003218

Phytochemical name: Amorphispironon E

Synonymous chemical names:
amorphispironone

External chemical identifiers:
CID:3086653, ChEMBL:CHEMBL491001, ZINC:ZINC000005734361, MolPort-046-153-117

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Chemical structure information

SMILES:
COC1=C[C@]2(OC[C@@H]3[C@H]2C(=O)c2c(O3)c3C=CC(Oc3cc2)(C)C)C(=O)C=C1OC

InChI:
InChI=1S/C23H22O7/c1-22(2)8-7-12-14(30-22)6-5-13-20(25)19-17(29-21(12)13)11-28-23(19)10-16(27-4)15(26-3)9-18(23)24/h5-10,17,19H,11H2,1-4H3/t17-,19+,23+/m1/s1

InChIKey:
SEEWCETYCHIPHH-FHJLPGHOSA-N

DeepSMILES:
COC=C[C@]OC[C@@H][C@H]5C=O)ccO6)cC=CCOc6cc%10))))C)C))))))))))))C=O)C=C6OC

Functional groups:
COC, COC1=CCC(=O)C=C1OC, cC(C)=O, cC=CC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccc3c(c2OC2COC4(C=CC=CC4=O)C12)C=CCO3

Scaffold Graph/Node level:
OC1C2CCC3OCCCC3C2OC2COC3(CCCCC3O)C21

Scaffold Graph level:
CC1C2CCC3CCCCC3C2CC2CCC3(CCCCC3C)C21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 2.821

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Chemical structure download