Summary

IMPPAT Phytochemical identifier: IMPHY005891

Phytochemical name: Aglaiol

Synonymous chemical names:
aglaiol

External chemical identifiers:
CID:57404316, ZINC:ZINC000255219768

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Chemical structure information

SMILES:
C=C([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)CC[C@@H]1OC1(C)C

InChI:
InChI=1S/C30H50O2/c1-19(9-12-25-27(4,5)32-25)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/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24+,25+,28+,29-,30-/m1/s1

InChIKey:
ILQUAQTXYDCHSY-VAGSCCGESA-N

DeepSMILES:
C=C[C@H]CC[C@@][C@@H]5CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))CC[C@@H]OC3C)C

Functional groups:
C=C(C)C, CO, C[C@@H]1OC1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C(CCC1CO1)C1CCC2C1CCC1C3CCCCC3CCC12

Scaffold Graph/Node level:
CC(CCC1CO1)C1CCC2C1CCC1C3CCCCC3CCC12

Scaffold Graph level:
CC(CCC1CC1)C1CCC2C1CCC1C3CCCCC3CCC12

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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: 2.998

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Chemical structure download