Summary

IMPPAT Phytochemical identifier: IMPHY004252

Phytochemical name: Arundoin

Synonymous chemical names:
3alpha-methoxy-9(11)-arborinene, arundoin, me ether-3beta-9(11)-fernen-3-ol

External chemical identifiers:
CID:12308619, ChEBI:80794, ZINC:ZINC000039205517, SureChEMBL:SCHEMBL3679263

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Chemical structure information

SMILES:
CO[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@H]1C2=CC[C@@]2([C@]1(C)CC[C@]1([C@H]2CC[C@@H]1C(C)C)C)C)C

InChI:
InChI=1S/C31H52O/c1-20(2)21-10-13-25-29(21,6)18-19-30(7)23-11-12-24-27(3,4)26(32-9)15-16-28(24,5)22(23)14-17-31(25,30)8/h14,20-21,23-26H,10-13,15-19H2,1-9H3/t21-,23+,24+,25-,26+,28-,29-,30-,31+/m1/s1

InChIKey:
MRNPHCMRIQYRFU-KXUMSINMSA-N

DeepSMILES:
CO[C@H]CC[C@][C@H]C6C)C))CC[C@H]C6=CC[C@@][C@]6C)CC[C@][C@H]6CC[C@@H]5CC)C))))))C)))))C)))))))))C

Functional groups:
CC=C(C)C, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Fernane and Arborinane triterpenoids

NP-Likeness score: 3.252

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Chemical structure download