Summary

IMPPAT Phytochemical identifier: IMPHY007979

Phytochemical name: (1S,4R,6R,7E,11R,12S)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde

Synonymous chemical names:
euglobal iii

External chemical identifiers:
CID:15730294, ZINC:ZINC000238770318

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Chemical structure information

SMILES:
O=Cc1c2O[C@@]3(C)CC[C@@H]4[C@H](C4(C)C)/C=C(/CC[C@@H]3[C@@H](c2c(c(c1O)C=O)O)CC(C)C)C

InChI:
InChI=1S/C28H38O5/c1-15(2)11-17-20-8-7-16(3)12-22-21(27(22,4)5)9-10-28(20,6)33-26-19(14-30)24(31)18(13-29)25(32)23(17)26/h12-15,17,20-22,31-32H,7-11H2,1-6H3/b16-12+/t17-,20+,21+,22+,28-/m0/s1

InChIKey:
AGTXIGWLMDUUMQ-SJIUUTEUSA-N

DeepSMILES:
O=CccO[C@@]C)CC[C@@H][C@H]C3C)C))/C=C/CC[C@@H]%10[C@@H]c%14ccc%18O))C=O)))O)))CCC)C)))))))C

Functional groups:
C/C(C)=C/C, cC=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC2CCC2Oc3ccccc3CC2CC1

Scaffold Graph/Node level:
C1CCC2CC3CCCCC3OC2CCC2CC2C1

Scaffold Graph level:
C1CCC2CC3CCC4CC4CCCCC3CC2C1

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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: Polyketides, Terpenoids

NP Classifier Superclass: Phloroglucinols, Sesquiterpenoids

NP Classifier Class: Bicyclogermacrane sesquiterpenoids, Phloroglucinol-terpene hybrids

NP-Likeness score: 2.558

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Chemical structure download