Summary

IMPPAT Phytochemical identifier: IMPHY002721

Phytochemical name: Cryptocapsin

Synonymous chemical names:
cryptocapsin

External chemical identifiers:
CID:14515709, ChEBI:176096, ZINC:ZINC000102192061, SureChEMBL:SCHEMBL983604

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Chemical structure information

SMILES:
C/C(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C(=O)[C@]1(C)C[C@H](CC1(C)C)O)C

InChI:
InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-27-38(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-26-37(42)40(10)29-35(41)28-39(40,8)9/h11-14,16-21,23-26,35,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t35-,40-/m0/s1

InChIKey:
ITZNDVRDABSNRE-VUWSZMCHSA-N

DeepSMILES:
C/C=CC=CC=CC=CC=CC=CC=CC)CCCC6C)C)))))))))/C)))))/C))))))/C=C/C=C/C=C/C=O)[C@]C)C[C@H]CC5C)C)))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(C)/C=C/C(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=CC=CC=CC=CC=CC=CC=CC=CC=CC1=CCCCC1)C1CCCC1

Scaffold Graph/Node level:
OC(CCCCCCCCCCCCCCCCCCC1CCCCC1)C1CCCC1

Scaffold Graph level:
CC(CCCCCCCCCCCCCCCCCCC1CCCCC1)C1CCCC1

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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-κ)

NP-Likeness score: 1.779

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Chemical structure download