Summary

IMPPAT Phytochemical identifier: IMPHY009583

Phytochemical name: Corchorusin D

Synonymous chemical names:
corchorusin d

External chemical identifiers:
CID:130973

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC2CC[C@]3(C(C2(C)C)CC[C@@]2(C3C=CC34[C@@]2(C)C[C@H](C2([C@@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C42H68O13/c1-36(2)14-15-41-20-51-42(25(41)16-36)13-9-24-38(5)11-10-27(37(3,4)23(38)8-12-39(24,6)40(42,7)17-26(41)45)54-35-33(31(49)29(47)22(19-44)53-35)55-34-32(50)30(48)28(46)21(18-43)52-34/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23?,24?,25+,26-,27?,28-,29+,30+,31+,32-,33-,34+,35+,38+,39-,40+,41?,42?/m1/s1

InChIKey:
WWABOEGJVNVCGA-BNQVJPHMSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCCC[C@]CC6C)C))CC[C@@]C6C=CC[C@@]6C)C[C@H]C[C@@H]6CCC)C)CC6)))))CO7)))O))))))))C)))))C))))))[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

Functional groups:
CC=CC, CO, COC, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23OCC4(CCCCC42)CCC3C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C12

Scaffold Graph/Node level:
C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC35OCC6(CCCCC63)CCC45)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC35CCC6(CCCCC63)CCC45)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.884

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Chemical structure download