Summary

IMPPAT Phytochemical identifier: IMPHY000447

Phytochemical name: Acacidiol

Synonymous chemical names:
acacidiol

External chemical identifiers:
CID:101277276

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Chemical structure information

SMILES:
O[C@H]1CC2=CC[C@@]3([C@@H](C2=CC1(C)C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C

InChI:
InChI=1S/C29H46O2/c1-25(2)17-19-18(16-24(25)31)10-14-28(6)20(19)8-9-22-27(5)13-12-23(30)26(3,4)21(27)11-15-29(22,28)7/h10,17,20-24,30-31H,8-9,11-16H2,1-7H3/t20-,21+,22-,23+,24+,27+,28-,29-/m1/s1

InChIKey:
DAOCUMZCHUMZMD-HCOKJODRSA-N

DeepSMILES:
O[C@H]CC=CC[C@@][C@@H]C6=CC%10C)C))))CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCC=C2C2CCC3C4CCCCC4CCC3C2C1

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: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Ursane and Taraxastane triterpenoids

NP-Likeness score: 2.475

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Chemical structure download