Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017898

Phytochemical name: Dactylorhin a

Synonymous chemical names:
Dactylorhin A

External chemical identifiers:
CID:CID_10819499, ChEMBL:CHEMBL4861038, ZINC:ZINC000253389558, Molport-001-741-713

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@](C(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CC(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C40H56O22/c1-18(2)11-40(62-38-35(53)32(50)29(47)25(15-43)61-38,39(54)56-17-20-5-9-22(10-6-20)58-37-34(52)31(49)28(46)24(14-42)60-37)12-26(44)55-16-19-3-7-21(8-4-19)57-36-33(51)30(48)27(45)23(13-41)59-36/h3-10,18,23-25,27-38,41-43,45-53H,11-17H2,1-2H3/t23-,24-,25-,27-,28-,29-,30+,31+,32+,33-,34-,35-,36-,37-,38+,40-/m1/s1

InChIKey:
QUCKZYFUROTIBC-HDQVGPIMSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@]C=O)OCcccccc6))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))CC=O)OCcccccc6))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))CCC)C)))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@@H](C)OC, COC(C)=O, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CC(OC1CCCCO1)C(=O)OCc1ccc(OC2CCCCO2)cc1)OCc1ccc(OC2CCCCO2)cc1

Scaffold Graph/Node level:
OC(CC(OC1CCCCO1)C(O)OCC1CCC(OC2CCCCO2)CC1)OCC1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
CC(CCC1CCC(CC2CCCCC2)CC1)CC(CC1CCCCC1)C(C)CCC1CCC(CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP-Likeness score: 0.689

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Chemical structure download