Summary

IMPPAT Phytochemical identifier: IMPHY004439

Phytochemical name: 7-[20-[(8Z)-8-(aminomethylidene)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-4,15-dihydroxy-8,19-dimethyl-3,14-dioxo-5,16-di(propan-2-yl)-11,22-dioxa-23-azahexacyclo[10.10.1.12,6.113,17

Synonymous chemical names:
gossypurpurin

External chemical identifiers:
CID:5356526

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Chemical structure information

SMILES:
N/C=C/1C(=O)C(=C(c2c1c(O)c(c(c2)C)c1c(C)cc2c3-c(c4[nH]c(oc13)c1-c3c(c(c(c1=O)O)C(C)C)cc(c(c3o4)c1c(C)cc3c(c1O)c(C=O)c(c(c3C(C)C)O)O)C)c(=O)c(c2C(C)C)O)C(C)C)O

InChI:
InChI=1S/C60H56N2O13/c1-19(2)33-27-13-23(9)37(49(66)41(27)31(17-61)47(64)51(33)68)39-25(11)15-29-35(21(5)6)53(70)55(72)45-43(29)57(39)74-59-46-44-30(36(22(7)8)54(71)56(46)73)16-26(12)40(58(44)75-60(45)62-59)38-24(10)14-28-34(20(3)4)52(69)48(65)32(18-63)42(28)50(38)67/h13-22,62,65-71H,61H2,1-12H3/b31-17-

InChIKey:
MSMUWZLRSRWDLT-LJUMEUDFSA-N

DeepSMILES:
N/C=CC=O)C=Ccc6cO)ccc6)C))ccC)ccc-cc[nH]coc%117))c-ccccc6=O))O))CC)C)))cccc6o%11))ccC)cccc6O))cC=O))ccc6CC)C)))O))O)))))))))C)))))))))c=O)cc6CC)C)))O)))))))))))))CC)C)))O

Functional groups:
CC1=C(O)C(=O)/C(=CN)cc1, c=O, cC=O, cO, c[nH]c, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)C=Cc2ccc(-c3ccc4ccc(=O)c5c6[nH]c(oc3c4-5)c3c(=O)ccc4ccc(-c5ccc7ccccc7c5)c(o6)c4-3)cc21

Scaffold Graph/Node level:
CC1C(O)CCC2CCC(C3CCC4CCC(O)C5C6NC(OC3C45)C3C(O)CCC4CCC(C5CCC7CCCCC7C5)C(O6)C43)CC21

Scaffold Graph level:
CC1CCC2CCC(C3CCC4CCC(C)C5C6CC(CC3C45)C3C(C)CCC4CCC(C5CCC7CCCCC7C5)C(C6)C43)CC2C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cadinane sesquiterpenoids

NP-Likeness score: 0.691

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Chemical structure download