Summary

IMPPAT Phytochemical identifier: IMPHY012580

Phytochemical name: Deoxyphorbol

Synonymous chemical names:
deoxyphorbol

External chemical identifiers:
CID:500452, ZINC:ZINC000137792211, MolPort-046-426-680

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Chemical structure information

SMILES:
OCC1=C[C@H]2[C@@H]3C([C@]3(O)[C@@H]([C@H]([C@@]2([C@H]2[C@@H](C1)C(=O)C(=C2)C)O)C)O)(C)C

InChI:
InChI=1S/C20H28O5/c1-9-5-13-12(15(9)22)6-11(8-21)7-14-16-18(3,4)20(16,25)17(23)10(2)19(13,14)24/h5,7,10,12-14,16-17,21,23-25H,6,8H2,1-4H3/t10-,12-,13-,14+,16-,17-,19+,20-/m1/s1

InChIKey:
RTJAYUGZUOLFMY-YLKPGCRESA-N

DeepSMILES:
OCC=C[C@H][C@@H]C[C@]3O)[C@@H][C@H][C@@]7[C@H][C@@H]C%12)C=O)C=C5)C)))))O))C))O)))C)C

Functional groups:
CC(C)=CC, CC1=CCCC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C1CC=CC1C3CC3CCC21

Scaffold Graph/Node level:
OC1CCC2C1CCCC1C3CC3CCC21

Scaffold Graph level:
CC1CCC2C1CCCC1C3CC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Tetracyclic diterpenoids, Tigliane diterpenoids

NP-Likeness score: 3.304

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Chemical structure download