Summary

IMPPAT Phytochemical identifier: IMPHY000580

Phytochemical name: Balsaminone B

Synonymous chemical names:
balsaminone-b

External chemical identifiers:
CID:10815442, ChEMBL:CHEMBL463739, ZINC:ZINC000044387644

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c(OC)c3c4C(=O)c5ccccc5C(=O)c4oc3c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C27H22O10/c1-34-26-17-16-18(29)11-6-2-3-7-12(11)19(30)25(16)36-23(17)13-8-4-5-9-14(13)24(26)37-27-22(33)21(32)20(31)15(10-28)35-27/h2-9,15,20-22,27-28,31-33H,10H2,1H3/t15-,20-,21+,22-,27+/m1/s1

InChIKey:
NAVQPSCNRHEZLY-FPISNOLNSA-N

DeepSMILES:
OC[C@H]O[C@@H]OccOC))ccC=O)cccccc6C=O)c%10oc%13cc%17cccc6))))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, cC(c)=O, cOC, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2c1oc1c2cc(OC2CCCCO2)c2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2C3CC(OC4CCCCO4)C4CCCCC4C3OC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2C1CC1C3CCCCC3C(CC3CCCCC3)CC12

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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 Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP-Likeness score: 1.544

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Chemical structure download