Summary

IMPPAT Phytochemical identifier: IMPHY004590

Phytochemical name: Cucurbitacin I

Synonymous chemical names:
cucurbitacin i, cucurbitacin i (elatericin b), elatericin b, elatericin b (cucurbitacin i)

External chemical identifiers:
CID:5281321, ChEMBL:CHEMBL387737, ChEBI:3947, ZINC:ZINC000004097803, FDASRS:SHQ47990PH, SureChEMBL:SCHEMBL2523066, MolPort-023-276-142

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Chemical structure information

SMILES:
OC1=C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)/C=C/C(O)(C)C)(O)C)O)C)C(C1=O)(C)C

InChI:
InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1

InChIKey:
NISPVUDLMHQFRQ-MKIKIEMVSA-N

DeepSMILES:
OC=C[C@@H]C=CC[C@@H][C@@]6C)C=O)C[C@][C@@]6C)C[C@H][C@@H]5[C@]C=O)/C=C/CO)C)C)))))O)C)))O))))C))))))))CC6=O))C)C

Functional groups:
C/C=C/C(C)=O, CC(=O)C(O)=CC, CC(C)=O, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(=CCC3C4CCCC4CC(=O)C23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCCC4CC(O)C23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCCC4CC(C)C23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Cucurbitacins

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cucurbitane triterpenoids

NP-Likeness score: 3.201

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Chemical structure download