Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017920

Phytochemical name: Dactylorhin B

Synonymous chemical names:
Dactylorhin B

External chemical identifiers:
CID:CID_24039355

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@]([C@@H](C(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)(C(=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/C40H56O23/c1-17(2)11-40(63-38-33(52)30(49)27(46)24(14-43)62-38,39(55)57-16-19-5-9-21(10-6-19)59-37-32(51)29(48)26(45)23(13-42)61-37)34(53)35(54)56-15-18-3-7-20(8-4-18)58-36-31(50)28(47)25(44)22(12-41)60-36/h3-10,17,22-34,36-38,41-53H,11-16H2,1-2H3/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34-,36-,37-,38+,40-/m1/s1

InChIKey:
KGCBATGZRGGGQG-KQHOVRMTSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@][C@@H]C=O)OCcccccc6))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))O))C=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: 0.79

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Chemical structure download