Summary

IMPPAT Phytochemical identifier: IMPHY001815

Phytochemical name: Scopadulin

Synonymous chemical names:
scopadulin

External chemical identifiers:
CID:11385155, ZINC:ZINC000136097155

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Chemical structure information

SMILES:
O=C(c1ccccc1)O[C@@H]1C[C@H]2C[C@@H]3C[C@@]2([C@@]2([C@@H]1[C@@](C)(CCC2)C(=O)O)C)CC[C@@]3(C)O

InChI:
InChI=1S/C27H36O5/c1-24(23(29)30)10-7-11-25(2)21(24)20(32-22(28)17-8-5-4-6-9-17)15-18-14-19-16-27(18,25)13-12-26(19,3)31/h4-6,8-9,18-21,31H,7,10-16H2,1-3H3,(H,29,30)/t18-,19-,20-,21+,24-,25+,26-,27+/m1/s1

InChIKey:
GXCQICDRLAVBPY-BDHNHABWSA-N

DeepSMILES:
O=Ccccccc6))))))O[C@@H]C[C@H]C[C@@H]C[C@@]5[C@@][C@@H]9[C@@]C)CCC6)))C=O)O))))C))CC[C@@]6C)O

Functional groups:
CC(=O)O, CO, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2CC3CCCC2(C3)C2CCCCC12)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2CC3CCCC2(C3)C2CCCCC12)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CC3CCCC2(C3)C2CCCCC12)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Podocarpane diterpenoids

NP-Likeness score: 2.432

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Chemical structure download