Summary

IMPPAT Phytochemical identifier: IMPHY006439

Phytochemical name: Plaunol D

Synonymous chemical names:
plaunol d

External chemical identifiers:
CID:5462427, ChEBI:8266, ZINC:ZINC000004097936

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Chemical structure information

SMILES:
O[C@@H]1C=C2C(=O)O[C@H]3[C@@]42[C@H](C1)[C@](C[C@@H](c1cocc1)O)([C@H](OC4)O)C(=C)C3

InChI:
InChI=1S/C20H22O7/c1-10-4-16-20-9-26-18(24)19(10,7-14(22)11-2-3-25-8-11)15(20)6-12(21)5-13(20)17(23)27-16/h2-3,5,8,12,14-16,18,21-22,24H,1,4,6-7,9H2/t12-,14+,15-,16-,18+,19-,20+/m1/s1

InChIKey:
PNFZVLPHKKVBRI-NZMLQMEOSA-N

DeepSMILES:
O[C@@H]C=CC=O)O[C@H][C@]5[C@H]C9)[C@]C[C@@H]ccocc5)))))O)))[C@H]OC6))O))C=C)C6

Functional groups:
C=C(C)C, CC=C1CCOC1=O, CO, CO[C@@H](C)O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2OC(=O)C3=CCCC4C1(CCc1ccoc1)COCC324

Scaffold Graph/Node level:
CC1CC2OC(O)C3CCCC4C1(CCC1CCOC1)COCC234

Scaffold Graph level:
CC1CC2CC(C)C3(CCC4CCCC4)CCCC24C1CCCC34

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 3.382

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Chemical structure download