Summary

IMPPAT Phytochemical identifier: IMPHY007787

Phytochemical name: Calamanin A

Synonymous chemical names:
calamanin a

External chemical identifiers:
CID:101591605

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Chemical structure information

SMILES:
O=C1O[C@@H]2[C@@H](COC(=O)c3c(-c4c1cc(O)c(c4O)O)c(O)c(c(c3)Oc1c(cc(c(c1O)O)O)C(=O)O)O)O[C@@H]([C@H]1[C@H]2OC(=O)c2cc(O)c(c(c2-c2c(C(=O)O1)cc(c(c2O)O)O)O)O)Oc1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C47H32O30/c48-15-1-9(2-16(49)27(15)54)72-47-41-40(76-45(69)11-4-18(51)28(55)33(60)23(11)24-12(46(70)77-41)5-19(52)29(56)34(24)61)39-22(74-47)8-71-43(67)13-7-21(73-38-14(42(65)66)6-20(53)31(58)37(38)64)32(59)36(63)26(13)25-10(44(68)75-39)3-17(50)30(57)35(25)62/h1-7,22,39-41,47-64H,8H2,(H,65,66)/t22-,39-,40+,41-,47+/m1/s1

InChIKey:
WCTUYKWMNNLSEO-XKKQMMHGSA-N

DeepSMILES:
O=CO[C@@H][C@@H]COC=O)cc-cc%11ccO)cc6O))O))))))cO)ccc6)Occcccc6O))O))O)))C=O)O))))))O))))))))O[C@@H][C@H][C@H]6OC=O)cccO)ccc6-ccC=O)O%14))cccc6O))O))O))))))O))O)))))))))OcccO)ccc6)O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC2OC(Oc3ccccc3)C3OC(=O)c4ccccc4-c4ccccc4C(=O)OC3C2OC(=O)c2ccccc2-c2ccc(Oc3ccccc3)cc21

Scaffold Graph/Node level:
OC1OCC2OC(OC3CCCCC3)C3OC(O)C4CCCCC4C4CCCCC4C(O)OC3C2OC(O)C2CCCCC2C2CCC(OC3CCCCC3)CC12

Scaffold Graph level:
CC1CC2C(CC3CCCCC3)CC3CCC(C)C4CC(CC5CCCCC5)CCC4C4CCCCC4C(C)CC3C2CC(C)C2CCCCC2C2CCCCC12

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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: 0.981

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Chemical structure download