Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007785

Phytochemical name: Cucurbitacin S

Synonymous chemical names:
cucurbitacin s, cucurbitacins

External chemical identifiers:
CID:CID_119287, ChEBI:CHEBI:3953, ZINC:ZINC000004097808, MolPort-027-720-854

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Chemical structure information

SMILES:
O=C1C[C@H](O[C@H]2[C@H]([C@@H]1C)[C@@]1(C)CC(=O)[C@@]3([C@H]([C@@]1(C2)C)CC=C1[C@H]3C=C(O)C(=O)C1(C)C)C)C(O)(C)C

InChI:
InChI=1S/C30H42O6/c1-15-18(31)12-23(27(4,5)35)36-20-13-28(6)21-10-9-16-17(11-19(32)25(34)26(16,2)3)30(21,8)22(33)14-29(28,7)24(15)20/h9,11,15,17,20-21,23-24,32,35H,10,12-14H2,1-8H3/t15-,17-,20-,21+,23+,24+,28+,29-,30+/m1/s1

InChIKey:
MBYLRWSUZLFUTO-PQNVQGKDSA-N

DeepSMILES:
O=CC[C@H]O[C@H][C@H][C@@H]7C))[C@@]C)CC=O)[C@@][C@H][C@@]6C9)C))CC=C[C@H]6C=CO)C=O)C6C)C))))))))))C))))))))CO)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(=CCC3C4CC5OCCC(=O)CC5C4CC(=O)C23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CC5OCCC(O)CC5C4CC(O)C23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CC5CCCC(C)CC5C4CC(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: Oxosteroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cucurbitane triterpenoids

NP-Likeness score: 3.135

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Chemical structure download