Summary

IMPPAT Phytochemical identifier: IMPHY014603

Phytochemical name: 23-Nor-6-oxodemethylpristimerol

Synonymous chemical names:
23-nor-6-oxodemethylpristimerol

External chemical identifiers:
CID:101927626

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Chemical structure information

SMILES:
Oc1cc2c(cc1O)CC=C1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2C[C@@](C)(CC1)C(=O)O)C)C

InChI:
InChI=1S/C28H38O4/c1-24-8-9-25(2,23(31)32)16-22(24)28(5)13-11-26(3)18-15-20(30)19(29)14-17(18)6-7-21(26)27(28,4)12-10-24/h7,14-15,22,29-30H,6,8-13,16H2,1-5H3,(H,31,32)/t22-,24-,25-,26+,27-,28+/m1/s1

InChIKey:
KDZXFNJLFPSWAZ-BRUCSKOJSA-N

DeepSMILES:
Occcccc6O)))CC=C[C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6C[C@@]C)CC6))C=O)O)))))C)))))C

Functional groups:
CC(=O)O, CC=C(C)C, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C(CCC3C2CCC2CCCCC23)c2ccccc2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenanthrenes and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Multiflorane triterpenoids

NP-Likeness score: 2.823

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Chemical structure download