Summary

IMPPAT Phytochemical identifier: IMPHY004114

Phytochemical name: Myricadiol

Synonymous chemical names:
myricadiol, myricardiol

External chemical identifiers:
CID:3084282, ZINC:ZINC000005424862, FDASRS:89VO0CMD4F, SureChEMBL:SCHEMBL4202103, MolPort-035-706-408

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Chemical structure information

SMILES:
OC[C@]12CC=C3[C@@]([C@@H]2CC(CC1)(C)C)(C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O

InChI:
InChI=1S/C30H50O2/c1-25(2)16-17-30(19-31)15-10-22-28(6)12-8-20-26(3,4)24(32)11-14-27(20,5)21(28)9-13-29(22,7)23(30)18-25/h10,20-21,23-24,31-32H,8-9,11-19H2,1-7H3/t20-,21+,23-,24-,27-,28+,29+,30-/m0/s1

InChIKey:
RJAKLUPHSBOQNU-GCHNNGBASA-N

DeepSMILES:
OC[C@@]CC=C[C@@][C@@H]6CCCC%10))C)C))))C)CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O

Functional groups:
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: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesterterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Taraxerane triterpenoids

NP-Likeness score: 2.971

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Chemical structure download