Summary

IMPPAT Phytochemical identifier: IMPHY011520

Phytochemical name: (1R,2S,5S,8S,10S,11R,13R)-8-(furan-3-yl)-10-methyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-3,6,15-trione

Synonymous chemical names:
diosbulbin d, diosbulbin-d

External chemical identifiers:
CID:21723241, ZINC:ZINC000196741095

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Chemical structure information

SMILES:
O=C1O[C@@H](C[C@@]2([C@@H]1CC(=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2)C)c1cocc1

InChI:
InChI=1S/C19H20O6/c1-19-7-15(9-2-3-23-8-9)25-18(22)13(19)6-14(20)16-11-4-10(5-12(16)19)24-17(11)21/h2-3,8,10-13,15-16H,4-7H2,1H3/t10-,11+,12+,13+,15-,16+,19-/m0/s1

InChIKey:
FJCWYLRNGKSUCH-OXIVVSFQSA-N

DeepSMILES:
O=CO[C@@H]C[C@@][C@@H]6CC=O)[C@H][C@H]6C[C@@H]C[C@H]6C=O)O5)))))))))))C)))ccocc5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(c2ccoc2)CC2C1CC(=O)C1C3CC(CC21)OC3=O

Scaffold Graph/Node level:
OC1CC2C(O)OC(C3CCOC3)CC2C2CC3CC(C(O)O3)C12

Scaffold Graph level:
CC1CC(C2CCCC2)CC2C1CC(C)C1C3CC(CC3C)CC21

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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: 2.987

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Chemical structure download