Summary

IMPPAT Phytochemical identifier: IMPHY013053

Phytochemical name: (1S,6R,13S)-16,17-dimethoxy-6-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyprop-1-en-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]

Synonymous chemical names:
amorphin

External chemical identifiers:
CID:11480084, ZINC:ZINC000169634442

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Chemical structure information

SMILES:
COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)CO[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C34H40O16/c1-13(9-45-34-31(41)29(39)28(38)24(50-34)12-47-33-30(40)27(37)17(35)10-46-33)19-7-16-18(48-19)5-4-14-26(36)25-15-6-21(42-2)22(43-3)8-20(15)44-11-23(25)49-32(14)16/h4-6,8,17,19,23-25,27-31,33-35,37-41H,1,7,9-12H2,2-3H3/t17-,19+,23+,24+,25-,27-,28+,29-,30+,31+,33-,34+/m0/s1

InChIKey:
CMQOKNQYLSMKJC-ABEMJNOASA-N

DeepSMILES:
COcccccc6OC))))OC[C@@H][C@H]6C=O)ccO6)cC[C@@H]Oc5cc9))))C=C)CO[C@@H]O[C@H]CO[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O

Functional groups:
C=C(C)C, CO, CO[C@@H](C)OC, cC(C)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C(COC1CCCC(COC2CCCCO2)O1)C1Cc2c(ccc3c2OC2COc4ccccc4C2C3=O)O1

Scaffold Graph/Node level:
CC(COC1CCCC(COC2CCCCO2)O1)C1CC2C(CCC3C(O)C4C(COC5CCCCC54)OC23)O1

Scaffold Graph level:
CC(CCC1CCCC(CCC2CCCCC2)C1)C1CC2CCC3C(C)C4C(CCC5CCCCC54)CC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Rotenoids

NP-Likeness score: 1.905

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Chemical structure download