Summary

IMPPAT Phytochemical identifier: IMPHY010434

Phytochemical name: (1R,14R)-3-methoxy-7,7,20,20-tetramethyl-8,12,19,25-tetraoxahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-2(11),3,5,9,15(24),16,18(23),21-octaene

Synonymous chemical names:
gangetinin

External chemical identifiers:
CID:101316460

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Chemical structure information

SMILES:
COc1c2c(OC[C@@H]3[C@H]2Oc2c3ccc3c2C=CC(O3)(C)C)cc2c1C=CC(O2)(C)C

InChI:
InChI=1S/C26H26O5/c1-25(2)10-8-15-18(30-25)7-6-14-17-13-28-20-12-19-16(9-11-26(3,4)31-19)23(27-5)21(20)24(17)29-22(14)15/h6-12,17,24H,13H2,1-5H3/t17-,24+/m0/s1

InChIKey:
GYTBWEWXRFODTH-BXKMTCNYSA-N

DeepSMILES:
COcccOC[C@@H][C@H]6Occ5cccc6C=CCO6)C)C)))))))))))))))ccc6C=CCO6)C)C

Functional groups:
cC=CC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=Cc2cc3c(cc2OC1)OCC1c2ccc4c(c2OC31)C=CCO4

Scaffold Graph/Node level:
C1COC2CC3OCC4C5CCC6OCCCC6C5OC4C3CC2C1

Scaffold Graph level:
C1CCC2CC3C(CCC4C3CC3C5CCCCC5CCC34)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Furanoisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Pterocarpan

NP-Likeness score: 2.494

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Chemical structure download