Summary

IMPPAT Phytochemical identifier: IMPHY007725

Phytochemical name: Calamansanin

Synonymous chemical names:
calamansanin

External chemical identifiers:
CID:16174850

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Chemical structure information

SMILES:
O=C(c1cc(O)c(c(c1)O)O)OC[C@H]1O[C@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]2[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1c1c(O)c(O)c3c4c1c(=O)oc1c4c(c(=O)o3)cc(c1O)O)O)O)OC(=O)c1cc(O)c(c(c1-c1c(C(=O)O2)cc(O)c(c1O)O)O)O

InChI:
InChI=1S/C55H34O34/c56-16-1-10(2-17(57)32(16)64)48(75)82-9-24-43(84-50(77)14-7-22(62)36(68)40(72)27(14)29-31-30-28-15(53(80)85-45(30)42(74)41(29)73)8-23(63)37(69)44(28)86-54(31)81)46-47(55(83-24)89-49(76)11-3-18(58)33(65)19(59)4-11)88-52(79)13-6-21(61)35(67)39(71)26(13)25-12(51(78)87-46)5-20(60)34(66)38(25)70/h1-8,24,43,46-47,55-74H,9H2/t24-,43-,46+,47-,55-/m1/s1

InChIKey:
BPWNQDVSTSGECV-WCPWCIMFSA-N

DeepSMILES:
O=CcccO)ccc6)O))O)))))OC[C@H]O[C@H]OC=O)cccO)ccc6)O))O)))))))[C@H][C@H][C@@H]6OC=O)cccO)ccc6ccO)cO)ccc6c=O)occ6cc=O)o%10))ccc6O))O)))))))))))))))O))O))))))))OC=O)cccO)ccc6-ccC=O)O%14))ccO)cc6O))O)))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC1OC(OC(=O)c2ccccc2)C2OC(=O)c3ccccc3-c3ccccc3C(=O)OC2C1OC(=O)c1ccccc1-c1ccc2oc(=O)c3cccc4oc(=O)c1c2c43)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1OC(OC(O)C2CCCCC2)C2OC(O)C3CCCCC3C3CCCCC3C(O)OC2C1OC(O)C1CCCCC1C1CCC2OC(O)C3CCCC4OC(O)C1C2C43)C1CCCCC1

Scaffold Graph level:
CC(CCC1CC(CC(C)C2CCCCC2)C2CC(C)C3CCCCC3C3CCCCC3C(C)CC2C1CC(C)C1CCCCC1C1CCC2CC(C)C3CCCC4CC(C)C1C2C43)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Hydrolyzable tannins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins

NP-Likeness score: 1.072

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Chemical structure download