Summary

IMPPAT Phytochemical identifier: IMPHY002250

Phytochemical name: Roxburgholone

Synonymous chemical names:
3-α-hydroxy-friedelan-7-one (roxburgholone), roxburgholone

External chemical identifiers:
CID:101289699, ZINC:ZINC000238737577

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Chemical structure information

SMILES:
O=C1C[C@]2(C)[C@@H](C)[C@H](O)CC[C@H]2[C@]2([C@H]1[C@@]1(C)CC[C@@]3([C@H]([C@@]1(CC2)C)CC(CC3)(C)C)C)C

InChI:
InChI=1S/C30H50O2/c1-19-20(31)9-10-22-27(5)14-16-29(7)23-18-25(2,3)11-12-26(23,4)13-15-30(29,8)24(27)21(32)17-28(19,22)6/h19-20,22-24,31H,9-18H2,1-8H3/t19-,20+,22-,23+,24-,26+,27-,28+,29-,30+/m0/s1

InChIKey:
ZWTVCIIJDNEQDU-OFUVBXQMSA-N

DeepSMILES:
O=CC[C@]C)[C@@H]C)[C@H]O)CC[C@H]6[C@][C@H]%10[C@@]C)CC[C@@][C@H][C@@]6CC%10))C))CCCC6))C)C))))C))))))C

Functional groups:
CC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCCC2C2CCC3C4CCCCC4CCC3C12

Scaffold Graph/Node level:
OC1CC2CCCCC2C2CCC3C4CCCCC4CCC3C12

Scaffold Graph level:
CC1CC2CCCCC2C2CCC3C4CCCCC4CCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Friedelane triterpenoids, Pachysanane triterpenoids

NP-Likeness score: 2.736

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Chemical structure download