Summary

IMPPAT Phytochemical identifier: IMPHY003152

Phytochemical name: Raunescine

Synonymous chemical names:
raunescine

External chemical identifiers:
CID:251566, ZINC:ZINC000004804521, FDASRS:0063SJ21TG, SureChEMBL:SCHEMBL7573540

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Chemical structure information

SMILES:
COC(=O)[C@@H]1[C@@H](O)[C@@H](C[C@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2cccc1)OC(=O)c1cc(OC)c(c(c1)OC)OC

InChI:
InChI=1S/C31H36N2O8/c1-37-24-11-16(12-25(38-2)29(24)39-3)30(35)41-23-13-17-15-33-10-9-19-18-7-5-6-8-21(18)32-27(19)22(33)14-20(17)26(28(23)34)31(36)40-4/h5-8,11-12,17,20,22-23,26,28,32,34H,9-10,13-15H2,1-4H3/t17-,20+,22-,23-,26+,28+/m1/s1

InChIKey:
UGMYHMZSPHJQHL-UTYXIPFNSA-N

DeepSMILES:
COC=O)[C@@H][C@@H]O)[C@@H]C[C@H][C@@H]6C[C@H]NC6)CCcc6[nH]cc5cccc6)))))))))))))))))OC=O)cccOC))ccc6)OC)))OC

Functional groups:
CN(C)C, CO, COC(C)=O, cC(=O)OC, cOC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCC2CC3c4[nH]c5ccccc5c4CCN3CC2C1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCC2CC3C4NC5CCCCC5C4CCN3CC2C1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Yohimbine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Yohimbine-like alkaloids

NP-Likeness score: 0.932

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Chemical structure download