Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002617

Phytochemical name: Neochrome

Synonymous chemical names:
neochrome

External chemical identifiers:
CID:CID_101526842

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Chemical structure information

SMILES:
C/C(=C\C=C\C=C(\C=C\C=C(/C1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)\C)/C)/C=C/C=C(/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O)\C

InChI:
InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)26-39(35,9)43)15-11-12-16-29(2)19-14-20-31(4)34-23-36-38(7,8)25-33(42)27-40(36,10)44-34/h11-21,23,32-34,41-43H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20-/t22?,32-,33-,34?,39+,40+/m0/s1

InChIKey:
ZVKXPPXCNUMUOR-WYZRDEAWSA-N

DeepSMILES:
C/C=C\C=C\C=C\C=C\C=C/CC=C[C@@]O5)C)C[C@H]CC6C)C)))O)))))))\C)))))/C))))))/C=C/C=C/C=C=CCC)C)C[C@@H]C[C@@]6C)O)))O)))))))\C

Functional groups:
CC(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C)C, CC=C(C)C, COC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=CC=CC=CC=CC=CC=CC=CC=CC1C=C2CCCCC2O1)=C1CCCCC1

Scaffold Graph/Node level:
C(CCCCCCCCC1CC2CCCCC2O1)CCCCCCCC1CCCCC1

Scaffold Graph level:
C(CCCCCCCCC1CC2CCCCC2C1)CCCCCCCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Tetraterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Carotenoids (C40)

NP Classifier Class: Carotenoids (C40, β-β)

NP-Likeness score: 2.237

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Chemical structure download