Summary

IMPPAT Phytochemical identifier: IMPHY002114

Phytochemical name: Adipedatol

Synonymous chemical names:
adipedatol

External chemical identifiers:
CID:12127456

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Chemical structure information

SMILES:
CC1(O)OC[C@@]23C([C@@H]1CC2)CC[C@@]1(C3CCC2[C@@]1(C)CCC1[C@]2(C)CCCC1(C)C)C

InChI:
InChI=1S/C29H48O2/c1-24(2)13-7-14-25(3)21(24)12-16-26(4)22(25)8-9-23-27(26,5)15-10-20-19-11-17-29(20,23)18-31-28(19,6)30/h19-23,30H,7-18H2,1-6H3/t19-,20?,21?,22?,23?,25-,26+,27+,28?,29+/m0/s1

InChIKey:
IYQQDCQCRWKPQB-GCTDZDKKSA-N

DeepSMILES:
CCO)OC[C@@]C[C@@H]6CC5)))CC[C@@]C6CCC[C@@]6C)CCC[C@]6C)CCCC6C)C))))))))))))))C

Functional groups:
COC(C)(C)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC2C1CCC1C3CCC12COC3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C1CCC1C3CCC12COC3

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C1CCC1C3CCCC12CC3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Hopane and Moretane triterpenoids

NP-Likeness score: 2.556

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Chemical structure download