Summary

IMPPAT Phytochemical identifier: IMPHY010284

Phytochemical name: Phorbol

Synonymous chemical names:
phorbol, phorbols

External chemical identifiers:
CID:442070, ChEMBL:CHEMBL124518, ChEBI:8116, ZINC:ZINC000004097928, FDASRS:XUZ76S9127, SureChEMBL:SCHEMBL14937, MolPort-035-920-598

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Chemical structure information

SMILES:
OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(O)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)O

InChI:
InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1

InChIKey:
QGVLYPPODPLXMB-UBTYZVCOSA-N

DeepSMILES:
OCC=C[C@H][C@H][C@@]C3C)C))O)[C@@H][C@H][C@@]6[C@H][C@@]C%11)O)C=O)C=C5)C)))))O))C))O

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: 3.255

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Chemical structure download