Summary

IMPPAT Phytochemical identifier: IMPHY000897

Phytochemical name: Aglaiondiol

Synonymous chemical names:
aglaiondiol

External chemical identifiers:
CID:44144317

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Chemical structure information

SMILES:
C=C([C@H]1CC[C@@]2([C@@H]1CCC1[C@@]2(C)CCC2[C@]1(C)CCC(=O)C2(C)C)C)CC[C@H](C(O)(C)C)O

InChI:
InChI=1S/C30H50O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-29(7)21(20)10-11-23-28(6)16-15-24(31)26(2,3)22(28)14-18-30(23,29)8/h20-23,25,32-33H,1,9-18H2,2-8H3/t20-,21-,22?,23?,25-,28+,29-,30-/m1/s1

InChIKey:
RHHDOPOBWMUHDL-RAFYLITPSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C4CCCC4CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCCC4CCC23)C1

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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: Dammarane and Protostane triterpenoids

NP-Likeness score: 2.983

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Chemical structure download