Summary

IMPPAT Phytochemical identifier: IMPHY011232

Phytochemical name: (1R,2S,4S,7S,9S,12R,14R,16S)-4-(furan-3-yl)-14-hydroxy-2-methyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadecane-6,11-dione

Synonymous chemical names:
diosbulbin g, diosbulbin-g

External chemical identifiers:
CID:21723242, ZINC:ZINC000098214411, MolPort-035-705-829

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Chemical structure information

SMILES:
O[C@H]1C[C@H]2C(=O)O[C@@H]3[C@H]2[C@@H](C1)[C@]1(C)C[C@H](OC(=O)[C@H]1C3)c1ccoc1

InChI:
InChI=1S/C19H22O6/c1-19-7-15(9-2-3-23-8-9)25-18(22)13(19)6-14-16-11(17(21)24-14)4-10(20)5-12(16)19/h2-3,8,10-16,20H,4-7H2,1H3/t10-,11+,12+,13+,14-,15-,16+,19-/m0/s1

InChIKey:
GFUMUSWDMNZQDZ-HXKCJTCDSA-N

DeepSMILES:
O[C@H]C[C@H]C=O)O[C@@H][C@H]5[C@@H]C9)[C@]C)C[C@H]OC=O)[C@H]6C%10))))cccoc5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(c2ccoc2)CC2C1CC1OC(=O)C3CCCC2C13

Scaffold Graph/Node level:
OC1OC(C2CCOC2)CC2C1CC1OC(O)C3CCCC2C13

Scaffold Graph level:
CC1CC(C2CCCC2)CC2C1CC1CC(C)C3CCCC2C13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 3.132

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Chemical structure download